BOS172722 [Ligand Id: 12706] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL3924132 (Bos-172722, Bos172722)
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  • TTK protein kinase/Dual specificity protein kinase TTK in Human [ChEMBL: CHEMBL3983] [GtoPdb: 2264] [UniProtKB: P33981]
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  • leucine rich repeat kinase 2/Leucine-rich repeat serine/threonine-protein kinase 2 in Human [ChEMBL: CHEMBL1075104] [GtoPdb: 2059] [UniProtKB: Q5S007]
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  • mitogen-activated protein kinase 10/Mitogen-activated protein kinase 10 in Human [ChEMBL: CHEMBL2637] [GtoPdb: 1498] [UniProtKB: P53779]
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  • mitogen-activated protein kinase 8/Mitogen-activated protein kinase 8 in Human [ChEMBL: CHEMBL2276] [GtoPdb: 1496] [UniProtKB: P45983]
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  • mitogen-activated protein kinase 9/Mitogen-activated protein kinase 9 in Human [ChEMBL: CHEMBL4179] [GtoPdb: 1497] [UniProtKB: P45984]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
cyclin dependent kinase 2/CDK2/Cyclin A2 in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL3038469] [GtoPdb: 1973] [UniProtKB: P20248, P24941]
ChEMBL Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay B 6.29 pKi 510 nM Ki J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
ChEMBL Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay B 5.99 pIC50 1020 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
TTK protein kinase/Dual specificity protein kinase TTK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3983] [GtoPdb: 2264] [UniProtKB: P33981]
ChEMBL Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay B 9.96 pKi 0.11 nM Ki J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
GtoPdb - - 9.96 pKi 0.11 nM Ki J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
ChEMBL Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells after 2 hrs by MSD assay B 7.2 pIC50 63 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
ChEMBL Inhibition of TTK (unknown origin) B 7.96 pIC50 11 nM IC50 Eur J Med Chem (2024) 273: 116504-116504 [PMID:38795520]
ChEMBL Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay B 7.96 pIC50 11 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
ChEMBL Inhibition of recombinant MPS1 (unknown origin) in presence of ATP B 7.96 pIC50 11 nM IC50 J Med Chem (2023) 66: 16484-16514 [PMID:38095579]
ChEMBL Inhibition of MPS1 (unknown origin) B 7.96 pIC50 11 nM IC50 Eur J Med Chem (2023) 253: 115334-115334 [PMID:37037136]
GtoPdb - - 7.96 pIC50 11 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
ChEMBL Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP (10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma. UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).The reader provides a Software package (‘Reviewer’) which converts the peak heights into % conversion by measuring both product and substrate peak and also allows selection of control well which represent 0% and 100% inhibition, respectively. The % inhibition of the compounds is calculated relative to the means of selected control wells. IC50s are determined by testing the compounds at a range of concentrations from 0.25 nM-100 μM. The % inhibitions at each concentration are then fitted to a 4 parameter logistic fit:y=(a+((b−a)/(1+((c/x{circumflex over ( )}d))))where a=asym min, b=asym max, c=IC50 and d=hill coefficient. B 8.52 pIC50 3 nM IC50 US-11046688-B2. Inhibitor compounds (2021)
ChEMBL Inhibition Kinase Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences). B 8.52 pIC50 3 nM IC50 US-10479788-B2. Compounds that inhibit MPS1 kinase (2019)
ChEMBL Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences). B 8.52 pIC50 3 nM IC50 US-9409907-B2. Inhibitor compounds (2016)
leucine rich repeat kinase 2/Leucine-rich repeat serine/threonine-protein kinase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075104] [GtoPdb: 2059] [UniProtKB: Q5S007]
ChEMBL Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system by Z'-LYTE assay B 7.32 pIC50 48 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
GtoPdb - - 7.32 pIC50 48 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
mitogen-activated protein kinase 10/Mitogen-activated protein kinase 10 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2637] [GtoPdb: 1498] [UniProtKB: P53779]
ChEMBL Inhibition of recombinant human full length N-terminal GST-tagged JNK3 expressed in baculovirus expression system by Z'-LYTE assay B 6.62 pIC50 242 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
GtoPdb - - 6.62 pIC50 242 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
mitogen-activated protein kinase 8/Mitogen-activated protein kinase 8 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2276] [GtoPdb: 1496] [UniProtKB: P45983]
ChEMBL Inhibition of recombinant human full length His-tagged JNK1 expressed in baculovirus expression system by Z'-LYTE assay B 7.04 pIC50 92 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
GtoPdb - - 7.04 pIC50 92 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
mitogen-activated protein kinase 9/Mitogen-activated protein kinase 9 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4179] [GtoPdb: 1497] [UniProtKB: P45984]
ChEMBL Inhibition of recombinant human full length His-tagged JNK2 expressed in baculovirus expression system by Z'-LYTE assay B 7.12 pIC50 76 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]
GtoPdb - - 7.12 pIC50 76 nM IC50 J Med Chem (2018) 61: 8226-8240 [PMID:30199249]

ChEMBL data shown on this page come from version 36:

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]