apalutamide [Ligand Id: 9043] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL3183409 (Apalutamida, Apalutamide, Arn-509, ARN-509, Erleada, JNJ-56021927) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| Androgen receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1871] [GtoPdb: 628] [UniProtKB: P10275] | ||||||||
| ChEMBL | Binding affinity to androgen receptor N-terminal domain (unknown origin) assessed as dissociation constant by Biolayer interferometric analysis | B | 4.35 | pKd | 45180 | nM | Kd | Eur J Med Chem (2024) 271: 116400-116400 [PMID:38626524] |
| ChEMBL | Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis | B | 5.84 | pKi | 1452 | nM | Ki | J Med Chem (2019) 62: 491-511 [PMID:30525603] |
| ChEMBL | Inhibition of androgen receptor (unknown origin) | B | 7.03 | pKi | 93 | nM | Ki | Eur J Med Chem (2020) 205: 112667-112667 [PMID:32911308] |
| ChEMBL | Antagonist activity at androgen receptor (unknown origin) | B | 7.46 | pKi | 34.7 | nM | Ki | Eur J Med Chem (2015) 99: 51-66 [PMID:26046313] |
| ChEMBL | mmTV-luciferase reporter assay: An AR-response element is contained within the mmTV sequence and drives the expression of luciferase. The effect of antiandrogens (competitive antagonists) on this process is measured by quantifying the amount of luciferase activity after 24 hours in the presence of varying concentrations of antiandrogens. From these values, an IC50 for each antagonist is calculated. Experimentally, HeLa cells were maintained in Dulbecco's modified Eagle's medium H-21 4.5 g/L glucose, containing 10% steroid depleted fetal bovine serum, 50 units/mL penicillin. For transfection, (1×105) cells per well were plated and incubated overnight. A mixture of typically 200 ng of mmTV responsive luciferase reporter plasmid, 10 ng of β-actin-β-galactosidase internal control, 10 ng of AR full length CMV expression vector or empty vector control, and 10-100 ng of β-catenin or empty vector control were mixed with 0.5 μL of transfection reagent from BioRad and incubated for 20 min and then plated in 24 well plate triplicates. Cells were induced with 1 nM DHT and 0.1 nM-30 uM compounds after 3 hrs and then incubated overnight. Cells were collected, and pellets were lysed in 100 μL of 100 mM Tris-HCl (pH 7.5) containing 0.1% Triton X-100. Luciferase and β-galactosidase activities were measured using the Luciferase Assay System (Promega) and Galacto-Light Plus-galactosidase reporter gene assay system (Applied Biosystems), according to the manufacturer's instructions. | B | 4.71 | pIC50 | 19500 | nM | IC50 | US-10053433-B2. Androgen receptor antagonists (2018) |
| ChEMBL | Gal4-luciferase reporter assay: Briefly, the AR LBD is expressed as a fusion with the Gal4 transcription factor, which binds to the Gal4 reporter DNA. Upon activation with agonist hormone (DHT), the Gal-AR LBD binds to the Gal4 reporter gene, which in turn drives the transcription (and subsequently translation) of the reporter luciferase. The effect of antiandrogens (competitive antagonists) on this process is measured by quantifying the amount of luciferase activity after 24 hours in the presence of varying concentrations of antiandrogens. From these values, an IC50 for each antagonist is calculated. Experimentally, Hela cells were maintained in Dulbecco's modified Eagle's medium H-21 4.5 g/L glucose, containing 10% steroid depleted fetal bovine serum, 50 units/mL penicillin. For transfection, (1×105) cells per well were plated and incubated overnight. A mixture of typically 200 ng of Gal4 responsive luciferase reporter plasmid, 10 ng of β-actin-β-galactosidase internal control, 10 ng of GAL-AR LBD or empty vector control, and 10-100 ng of β-catenin or empty vector control were mixed with 0.5 μL of transfection reagent from BioRad and incubated for 20 min and then plated in 24 well plate triplicates. Cells were induced with 1 nM DHT and 0.1 nM-30 uM test compounds after 3 hr and then incubated over night. Cells were collected, and pellets were lysed in 100 μL of 100 mM Tris-HCl (pH 7.5) containing 0.1% Triton X-100. Luciferase and β-galactosidase activities were measured using the Luciferase Assay System (Promega) and Galacto-Light Plus-galactosidase reporter gene assay system (Applied Biosystems), according to the manufacturer's instructions. | B | 5.48 | pIC50 | 3280 | nM | IC50 | US-10053433-B2. Androgen receptor antagonists (2018) |
| ChEMBL | Gal4-luciferase reporter assay: Briefly, the AR LBD is expressed as a fusion with the Gal4 transcription factor, which binds to the Gal4 reporter DNA. Upon activation with agonist hormone (DHT), the Gal-AR LBD binds to the Gal4 reporter gene, which in turn drives the transcription (and subsequently translation) of the reporter luciferase. The effect of antiandrogens (competitive antagonists) on this process is measured by quantifying the amount of luciferase activity after 24 hours in the presence of varying concentrations of antiandrogens. From these values, an IC50 for each antagonist is calculated. Experimentally, Hela cells were maintained in Dulbecco's modified Eagle's medium H-21 4.5 g/L glucose, containing 10% steroid depleted fetal bovine serum, 50 units/mL penicillin. For transfection, (1×105) cells per well were plated and incubated overnight. A mixture of typically 200 ng of Gal4 responsive luciferase reporter plasmid, 10 ng of β-actin-β-galactosidase internal control, 10 ng of GAL-AR LBD or empty vector control, and 10-100 ng of β-catenin or empty vector control were mixed with 0.5 μL of transfection reagent from BioRad and incubated for 20 min and then plated in 24 well plate triplicates. Cells were induced with 1 nM DHT and 0.1 nM-30 uM test compounds after 3 hr and then incubated over night. Cells were collected, and pellets were lysed in 100 μL of 100 mM Tris-HCl (pH 7.5) containing 0.1% Triton X-100. Luciferase and β-galactosidase activities were measured using the Luciferase Assay System (Promega) and Galacto-Light Plus-galactosidase reporter gene assay system (Applied Biosystems), according to the manufacturer's instructions. | B | 5.51 | pIC50 | 3110 | nM | IC50 | US-10053433-B2. Androgen receptor antagonists (2018) |
| ChEMBL | Binding affinity to androgen receptor LBD (unknown origin) incubated for 2 hrs by fluorescence polarization assay | B | 6.46 | pIC50 | 348.9 | nM | IC50 | J Med Chem (2024) 67: 3419-3436 [PMID:38385428] |
| ChEMBL | Inhibition of androgen receptor (unknown origin) | B | 6.7 | pIC50 | 200 | nM | IC50 | Eur J Med Chem (2020) 205: 112667-112667 [PMID:32911308] |
| GtoPdb | Antagonism of testosterone-induced activation of wtAR determined using AR-HEK293 cells and a luciferase reporter system.. | - | 6.7 | pIC50 | 200 | nM | IC50 | Sci Rep (2015) 5: 12007 [PMID:26137992] |
| ChEMBL | Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay | B | 6.8 | pIC50 | 160 | nM | IC50 | J Med Chem (2020) 63: 12642-12665 [PMID:33095584] |
| GtoPdb | - | - | 6.91 | pIC50 | 122 | nM | IC50 | J Med Chem (2010) 53: 2779-96 [PMID:20218717] |
| ChEMBL | Displacement of [3H]-R1881 from AR in human LNCaP cells preincubated for 30 mins followed by [3H]-R1881 addition measured after 30 mins by microbeta scintillation counter method | B | 7.79 | pIC50 | 16.25 | nM | IC50 | Bioorg Med Chem Lett (2017) 27: 2803-2806 [PMID:28478926] |
| ChEMBL | Antagonist activity at AR in human LNCaP cells incubated for 24 hrs by Western blotting analysis | B | 7.8 | pIC50 | 16 | nM | IC50 | Eur J Med Chem (2023) 262: 115925-115925 [PMID:37948954] |
| ChEMBL | Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay | B | 7.8 | pIC50 | 16 | nM | IC50 | J Med Chem (2019) 62: 491-511 [PMID:30525603] |
| Androgen receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3072] [GtoPdb: 628] [UniProtKB: P15207] | ||||||||
| ChEMBL | Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method | B | 5.84 | pKi | 1452 | nM | Ki | J Med Chem (2020) 63: 12642-12665 [PMID:33095584] |
| GtoPdb | Binding affinity measured in competition with [3H]mibolerone using wtAR isolated from rat ventral prostates. | - | 7.03 | pKi | 93 | nM | Ki | Sci Rep (2015) 5: 12007 [PMID:26137992] |
| GABAA receptor π subunit/GABAA receptor δ subunit/GABAA receptor α1 subunit/GABAA receptor β1 subunit/GABAA receptor γ2 subunit/GABAA receptor β3 subunit/GABAA receptor α5 subunit/GABAA receptor α3 subunit/GABAA receptor α2 subunit/GABAA receptor β2 subunit/GABAA receptor α4 subunit/GABAA receptor ε subunit/GABAA receptor α6 subunit/GABAA receptor γ1 subunit/GABAA receptor γ3 subunit/GABAA receptor θ subunit/GABA-A receptor; anion channel in Human (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL2093872] [GtoPdb: 419, 416, 404, 410, 414, 412, 408, 406, 405, 411, 407, 417, 409, 413, 415, 418] [UniProtKB: O00591, O14764, P14867, P18505, P18507, P28472, P31644, P34903, P47869, P47870, P48169, P78334, Q16445, Q8N1C3, Q99928, Q9UN88] | ||||||||
| ChEMBL | Binding affinity to GABA A receptor (unknown origin) | B | 5.52 | pIC50 | 3000 | nM | IC50 | J Med Chem (2022) 65: 8772-8797 [PMID:35786895] |
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]
