rolofylline [Ligand Id: 5604] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL52333 (KW 3902, KW-3902, KW3902, MK-7418, Rolofylline)
  • A1 receptor/Adenosine A1 receptor in Human [ChEMBL: CHEMBL226] [GtoPdb: 18] [UniProtKB: P30542]
  • Adenosine A1 receptor in Bovine [ChEMBL: CHEMBL4975] [UniProtKB: P28190]
  • A1 receptor/Adenosine A1 receptor in Mouse [ChEMBL: CHEMBL3688] [GtoPdb: 18] [UniProtKB: Q60612]
  • A1 receptor/Adenosine A1 receptor in Rat [ChEMBL: CHEMBL318] [GtoPdb: 18] [UniProtKB: P25099]
  • Adenosine A1 receptor in Guinea pig [ChEMBL: CHEMBL2304404] [UniProtKB: P47745]
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  • A2A receptor/Adenosine A2a receptor in Human [ChEMBL: CHEMBL251] [GtoPdb: 19] [UniProtKB: P29274]
  • A2A receptor/Adenosine A2a receptor in Rat [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543]
  • Adenosine A2a receptor in Guinea pig [ChEMBL: CHEMBL2605] [UniProtKB: P46616]
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  • A2B receptor/Adenosine A2b receptor in Human [ChEMBL: CHEMBL255] [GtoPdb: 20] [UniProtKB: P29275]
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  • A3 receptor/Adenosine A3 receptor in Human [ChEMBL: CHEMBL256] [GtoPdb: 21] [UniProtKB: P0DMS8]
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  • Organic anion transporter 4/Solute carrier family 22 member 11 in Human [ChEMBL: CHEMBL2073677] [GtoPdb: 1030] [UniProtKB: Q9NSA0]
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  • Organic anion transporter 1/Solute carrier family 22 member 6 in Human [ChEMBL: CHEMBL1641347] [GtoPdb: 1025] [UniProtKB: Q4U2R8]
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  • Organic anion transporter 3/Solute carrier family 22 member 8 in Human [ChEMBL: CHEMBL1641348] [GtoPdb: 1027] [UniProtKB: Q8TCC7]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
A1 receptor/Adenosine A1 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL226] [GtoPdb: 18] [UniProtKB: P30542]
ChEMBL The A1-StaR receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. B 7.94 pKd 11.38 nM Kd K4DD drug target binding kinetics data
ChEMBL Displacement of [3H]cyclohexyladen from A1 adenosine receptor derived from in guinea pig brain membrane assessed as inhibition constant B 8.89 pKi 1.3 nM Ki J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
GtoPdb - - 9.14 pKi 0.72 nM Ki J Med Chem (2006) 49: 7119-31 [PMID:17125264];
J Med Chem (1997) 40: 1773-8 [PMID:9191953]
ChEMBL Inhibition of binding to membranes from HEK293 cells expressing human Adenosine A1 receptor B 9.14 pKi 0.72 nM Ki J Med Chem (1997) 40: 1773-1778 [PMID:9191953]
ChEMBL Binding affinity to human adenosine A1 receptor by radioligand displacement assay B 9.14 pKi 0.72 nM Ki Medchemcomm (2018) 9: 951-962 [PMID:30108984]
ChEMBL Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay B 9.15 pKi 0.7 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
ChEMBL Antagonist activity at adenosine A1 receptor (unknown origin) F 9.15 pKi 0.7 nM Ki Eur J Med Chem (2022) 227: 113907-113907 [PMID:34695776]
ChEMBL Binding affinity to human adenosine A1 receptor B 9.53 pKi 0.29 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
Adenosine A1 receptor in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4975] [UniProtKB: P28190]
ChEMBL Binding affinity at bovine Adenosine A1 receptor. B 9.72 pKi 0.19 nM Ki J Med Chem (2002) 45: 4875-4887 [PMID:12383013]
A1 receptor/Adenosine A1 receptor in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3688] [GtoPdb: 18] [UniProtKB: Q60612]
ChEMBL Binding affinity to mouse adenosine A1 receptor B 9.84 pKi 0.14 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
A1 receptor/Adenosine A1 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL318] [GtoPdb: 18] [UniProtKB: P25099]
ChEMBL Binding affinity for Adenosine A1 receptor of rat forebrain B 7.9 pKi 12.6 nM Ki J Med Chem (1997) 40: 1773-1778 [PMID:9191953]
ChEMBL Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand B 8.89 pKi 1.3 nM Ki J Med Chem (1992) 35: 407-422 [PMID:1738138]
GtoPdb - - 9.72 pKi 0.19 nM Ki J Med Chem (1997) 40: 1773-8 [PMID:9191953]
ChEMBL Binding affinity towards adenosine A1 receptor in rat forebrain membranes using N6-[3H]cyclohexyladenosine B 9.72 pKi 0.19 nM Ki J Med Chem (1992) 35: 3066-3075 [PMID:1501234]
ChEMBL Binding affinity to rat adenosine A1 receptor B 9.72 pKi 0.19 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
ChEMBL Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay B 9.72 pKi 0.19 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
Adenosine A1 receptor in Guinea pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2304404] [UniProtKB: P47745]
ChEMBL Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand B 8.89 pKi 1.3 nM Ki J Med Chem (1992) 35: 3066-3075 [PMID:1501234]
ChEMBL Binding affinity towards adenosine A1 receptor using N6-[3H]cyclohexyladenosine in guinea pig forebrain membranes B 8.89 pKi 1.3 nM Ki J Med Chem (1992) 35: 3578-3581 [PMID:1404238]
ChEMBL Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes B 8.89 pKi 1.3 nM Ki J Med Chem (1992) 35: 924-930 [PMID:1548682]
ChEMBL Binding affinity for Adenosine A1 receptor from Guinea pig membranes B 8.96 pKi 1.1 nM Ki J Med Chem (1997) 40: 1773-1778 [PMID:9191953]
ChEMBL Binding affinity to guinea pig adenosine A1 receptor B 8.96 pKi 1.1 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
A2A receptor/Adenosine A2a receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL251] [GtoPdb: 19] [UniProtKB: P29274]
ChEMBL The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Then it has been reconstituted into rHDLs membrane discs.Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction. B 6.88 pKd 131.15 nM Kd K4DD drug target binding kinetics data
ChEMBL The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction. B 7.46 pKd 34.81 nM Kd K4DD drug target binding kinetics data
ChEMBL Binding affinity to human adenosine A2A receptor by radioligand displacement assay B 6.97 pKi 108 nM Ki Medchemcomm (2018) 9: 951-962 [PMID:30108984]
ChEMBL Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay B 6.97 pKi 108 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
GtoPdb - - 6.97 pKi 108 nM Ki J Biol Chem (2003) 278: 51630-7 [PMID:14532289];
J Med Chem (2006) 49: 7119-31 [PMID:17125264]
A2A receptor/Adenosine A2a receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543]
GtoPdb - - 6.42 pKi 380 nM Ki J Med Chem (1997) 40: 1773-8 [PMID:9191953];
Bioorg Med Chem (2006) 14: 3654-61 [PMID:16458010]
ChEMBL Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assay B 6.42 pKi 380 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
ChEMBL Binding affinity to rat adenosine A2A receptor B 6.77 pKi 170 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
Adenosine A2a receptor in Guinea pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2605] [UniProtKB: P46616]
ChEMBL Binding affinity to guinea pig adenosine A2A receptor B 6.64 pKi 230 nM Ki Bioorg Med Chem (2010) 18: 2195-2203 [PMID:20188574]
A2B receptor/Adenosine A2b receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL255] [GtoPdb: 20] [UniProtKB: P29275]
ChEMBL Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO cell membranes incubated for 75 mins by radioligand competition assay B 6.53 pKi 296 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
GtoPdb - - 6.53 pKi 296 nM Ki J Med Chem (2006) 49: 7119-31 [PMID:17125264]
ChEMBL Binding affinity to human adenosine A2B receptor by radioligand displacement assay B 6.57 pKi 269 nM Ki Medchemcomm (2018) 9: 951-962 [PMID:30108984]
A3 receptor/Adenosine A3 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL256] [GtoPdb: 21] [UniProtKB: P0DMS8]
ChEMBL Binding affinity to human adenosine A3 receptor by radioligand displacement assay B 5.36 pKi 4390 nM Ki Medchemcomm (2018) 9: 951-962 [PMID:30108984]
ChEMBL Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay B 5.36 pKi 4390 nM Ki Eur J Med Chem (2020) 186: 111879-111879 [PMID:31780082]
GtoPdb - - 5.36 pKi 4390 nM Ki J Med Chem (2006) 49: 7119-31 [PMID:17125264]
Organic anion transporter 4/Solute carrier family 22 member 11 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073677] [GtoPdb: 1030] [UniProtKB: Q9NSA0]
ChEMBL TP_TRANSPORTER: inhibition of E1S uptake in OAT4-expressing S2 cells F 4.68 pKi 20700 nM Ki J Pharmacol Exp Ther (2002) 301: 797-802 [PMID:12023506]
Organic anion transporter 1/Solute carrier family 22 member 6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1641347] [GtoPdb: 1025] [UniProtKB: Q4U2R8]
ChEMBL TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells F 5.11 pKi 7820 nM Ki Eur J Pharmacol (2001) 419: 113-120 [PMID:11426832]
Organic anion transporter 3/Solute carrier family 22 member 8 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1641348] [GtoPdb: 1027] [UniProtKB: Q8TCC7]
ChEMBL TP_TRANSPORTER: inhibition of E1S uptake in OAT3-expressing S2 cells F 5.43 pKi 3700 nM Ki Eur J Pharmacol (2001) 419: 113-120 [PMID:11426832]

ChEMBL data shown on this page come from version 34:

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]