lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CNCCO3)cc2)ncc1C(F)(F)F
InChIKey: HODRRKNPKSMDAR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 0.99 nM (pChEMBL 9)
Descriptors: MW 485.51, ALogP 3.71, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): CC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIKey: XDENFAZAEHXAAM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.58, ALogP 4.78, HBA 5, HBD 2, PSA 101.21, QED 0.44
Compound (SMILES): CC(=O)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIKey: NSKLAADQGFXBGK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 525.58, ALogP 4.86, HBA 6, HBD 2, PSA 101.21, QED 0.41
Compound (SMILES): NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(CN3CCNCC3)cc2)ncc1C(F)(F)F
InChIKey: JMPGEXWVQNGSIV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.55, ALogP 3.46, HBA 6, HBD 3, PSA 96.17, QED 0.42
Compound (SMILES): NC(=O)Cc1nccnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIKey: LYQDFSGPHUCOTR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.51, ALogP 3.31, HBA 7, HBD 3, PSA 118.71, QED 0.45
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4nccnc4CC(N)=O)n3)cc2)CC1
InChIKey: QYYXLUZLZTUXBI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 499.54, ALogP 3.65, HBA 7, HBD 2, PSA 109.92, QED 0.49
Compound (SMILES): CN1CCc2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)ccc2C1
InChIKey: CFWXZHDGAIFOMS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 469.51, ALogP 4.04, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): NC(=O)Cc1cncnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIKey: NXCVAURZIJVRSH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.51, ALogP 3.31, HBA 7, HBD 3, PSA 118.71, QED 0.45
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncncc4CC(N)=O)n3)cc2)CC1
InChIKey: HLOWFHBKYPJYFW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 499.54, ALogP 3.65, HBA 7, HBD 2, PSA 109.92, QED 0.49
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIKey: CLQDELRRTBIBQB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 511.59, ALogP 5.25, HBA 5, HBD 2, PSA 84.14, QED 0.41
Compound (SMILES): NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIKey: QQQMWFVEOMAALF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 484.53, ALogP 3.91, HBA 6, HBD 3, PSA 105.82, QED 0.45
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)CC1
InChIKey: PVDNGDSNHFALPO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 498.55, ALogP 4.26, HBA 6, HBD 2, PSA 97.03, QED 0.48
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4cc(C(N)=O)ccn4)n3)cc2)CC1
InChIKey: RXFTVWDHZQFJHA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.53, ALogP 4.33, HBA 6, HBD 2, PSA 97.03, QED 0.52
Compound (SMILES): NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNC3)cc2)ncc1C(F)(F)F
InChIKey: CAQOFZMCJWJOCO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.51, ALogP 4.13, HBA 5, HBD 3, PSA 92.93, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIKey: ACIBTFUWZHGTPF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biacore SPR Assay: Binding parameters of compounds were determined using a Biacore S51 sensor. An anti-GST antibody was immobilized onto a CM5 chip by primary amine-coupling in accordance with the manufacturer's recommendations.In running buffer (0.01 M HEPES pH 7.4, 0.15 M NaCl, 0.005% Surfactant P20, mM MgCl2, and 1% DMSO)N-terminally GST-fused purified FAK enzyme was captured on both spot 1 and 2. Spot 1 was subsequently blocked by loading with 30 nM PF-562,271 at the beginning of each cycle. Concentration series' of the test compounds were injected over the spots at 25 C. The specific binding was calculated as difference between spot 2 and 1 signals followed by solvent correction.
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 512.58, ALogP 3.8, HBA 6, HBD 2, PSA 87.38, QED 0.45
Compound (SMILES): NC(=O)c1cccc(CCc2nc(Nc3ccc(CN4CCNCC4)cc3)ncc2C(F)(F)F)c1
InChIKey: FCNUFMFCKTYGLK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Assay: Compounds of the invention may be tested for in vitro activity in the following assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2) (SEQ ID NO: 1). VEGFR3 cytoplasmic domain (amino acids 798-1298) was purchased as N-terminal GST-fusion protein (the enzyme). The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7A, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3VO4, 0.01% (w/v) albumin from chicken egg white, 1 mM Dithiothreitol, 111 nM peptide substrate, 500 uM ATP, and 3.8 ng/reaction enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series prepared in DMSO, positive and negative control reactions receiving the same volume DMSO without compound. The plates were sealed with adhesive seals and incubated for 90 minutes at 30 degree.
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 484.53, ALogP 3.53, HBA 6, HBD 3, PSA 96.17, QED 0.45
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)CC1
InChIKey: ZXHNNZHGIGUVEH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Assay: Compounds of the invention may be tested for in vitro activity in the following assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2) (SEQ ID NO: 1). VEGFR3 cytoplasmic domain (amino acids 798-1298) was purchased as N-terminal GST-fusion protein (the enzyme). The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7A, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3VO4, 0.01% (w/v) albumin from chicken egg white, 1 mM Dithiothreitol, 111 nM peptide substrate, 500 uM ATP, and 3.8 ng/reaction enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series prepared in DMSO, positive and negative control reactions receiving the same volume DMSO without compound. The plates were sealed with adhesive seals and incubated for 90 minutes at 30 degree.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.58, ALogP 4.65, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): NC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F
InChIKey: DEIHLCLCWWGZFV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Assay: Compounds of the invention may be tested for in vitro activity in the following assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2) (SEQ ID NO: 1). VEGFR3 cytoplasmic domain (amino acids 798-1298) was purchased as N-terminal GST-fusion protein (the enzyme). The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7A, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3VO4, 0.01% (w/v) albumin from chicken egg white, 1 mM Dithiothreitol, 111 nM peptide substrate, 500 uM ATP, and 3.8 ng/reaction enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series prepared in DMSO, positive and negative control reactions receiving the same volume DMSO without compound. The plates were sealed with adhesive seals and incubated for 90 minutes at 30 degree.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 484.53, ALogP 3.91, HBA 6, HBD 3, PSA 105.82, QED 0.45
Compound (SMILES): CCN1CCCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)C1
InChIKey: GJRHACYVYJFCLW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Biochemical Assay: Compounds of the invention may be tested for in vitro activity in the following assay: A biotin labeled peptide is used as substrate (amino acid sequence: Biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2) (SEQ ID NO: 1). VEGFR3 cytoplasmic domain (amino acids 798-1298) was purchased as N-terminal GST-fusion protein (the enzyme). The 15 ul assay reactions are run in Greiner brand white 384-well low volume plates. All reactions contained 10 mM HEPES pH 7A, 10 mM MgCl2, 0.01% (v/v) Tween-20, 50 uM Na3VO4, 0.01% (w/v) albumin from chicken egg white, 1 mM Dithiothreitol, 111 nM peptide substrate, 500 uM ATP, and 3.8 ng/reaction enzyme, with the enzyme being omitted from negative control reactions. Compounds were added in a volume of 100 nl from dilution series prepared in DMSO, positive and negative control reactions receiving the same volume DMSO without compound. The plates were sealed with adhesive seals and incubated for 90 minutes at 30 degree.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 512.58, ALogP 4.65, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)n[nH]1
InChIKey: PLAVWQHGBMTMFR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 506.37, ALogP 4.85, HBA 5, HBD 3, PSA 111.21, QED 0.44
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)ccc2F)n[nH]1
InChIKey: GIBXNJNDDSOAHX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 523.46, ALogP 4.7, HBA 5, HBD 3, PSA 111.21, QED 0.4
Compound (SMILES): COc1ccc(CC2(C(=O)O)CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1cc(C)[nH]n1
InChIKey: IYDPFVSCKFTRQD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 501.95, ALogP 4.21, HBA 6, HBD 3, PSA 120.44, QED 0.44
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2Cl)n[nH]1
InChIKey: PNSDQTZGJZEYEU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 506.37, ALogP 4.85, HBA 5, HBD 3, PSA 111.21, QED 0.44
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: FAEQSQDLHPQOMI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.91, ALogP 4.34, HBA 5, HBD 3, PSA 111.21, QED 0.47
Compound (SMILES): CNC(=O)C1(Cc2ccc(F)c(Nc3cc(C)[nH]n3)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIKey: TYTPWTMXQPOHQI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 502.95, ALogP 4, HBA 5, HBD 3, PSA 103.01, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)NC4CC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: KFKCUGPWEAJREP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 528.99, ALogP 4.53, HBA 5, HBD 3, PSA 103.01, QED 0.42
Compound (SMILES): Cc1cc(Nc2nc(CC3(C(=O)N4CCC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: FKBXSMMSZMPOPT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Kinase Assay: The in vitro method for measuring the inhibitory activity of the test compound on the aurora B kinase activity was performed in a similar manner as the above method for aurora A, and purified recombinant human aurora B protein was purchased from Carna Biosciences, Inc. The reaction buffer has the following composition: 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride at a final concentration of 1 mM, and ATP at a final concentration of 40 μM, and the incubation time was 60 minutes.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 528.99, ALogP 4.49, HBA 5, HBD 2, PSA 94.22, QED 0.49
Compound (SMILES): Cc1cc(Nc2nc(CC3(c4noc(C)n4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: BQOUQYBZXHHCIK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 527.96, ALogP 4.9, HBA 7, HBD 2, PSA 112.83, QED 0.37
Compound (SMILES): Cc1cc(Nc2nc(CC3(c4ncon4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: BYWLEEWVFXOXAG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 513.94, ALogP 4.59, HBA 7, HBD 2, PSA 112.83, QED 0.39
Compound (SMILES): Cc1cc(Nc2nc(CC3(c4nnc(C)o4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)n[nH]1
InChIKey: KGJQVQSYWYQQOD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 527.96, ALogP 4.9, HBA 7, HBD 2, PSA 112.83, QED 0.37
Compound (SMILES): Cc1noc(C2(Cc3ccc(F)c(Nc4cc(C)[nH]n4)n3)CCN(C(=O)c3cccc(Cl)c3F)CC2)n1
InChIKey: GBLWEKVVBOPDQK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: An inhibitory activity of the above compound in-vitro against Aurora A kinase activity was measured with reference to a method described in JP-A-2008-81492. In measuring inhibitory activity of the compound, first, the test compound was serially diluted by dimethylsulfoxide (DMSO). Then, to a reaction buffer [50 mM Tris-hydrochloric acid buffer (pH 7.4), 15 mM magnesium acetate, 0.2 mM ethylenediamine-N,N,N',N'-tetraacetic acids (EDTA)], purified human Aurora A protein, FL-Peptide 21 (Caliper Life Sciences, Inc., a final concentration: 100 nM), ATP (a final concentration: 5 uM) and the DMSO solution (a final concentration of DMSO: 5%) of the test compound were added. The mixture was incubated at 25 C. for 50 minutes to perform a kinase reaction. To the mixture, IMAP (registered trade mark) Progressive Binding Reagent diluted 500x with IMAP (registered trade mark) Progressive Binding Buffer A (manufactured by Molecular Devices) was added to terminate the kinase reaction.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 527.96, ALogP 4.9, HBA 7, HBD 2, PSA 112.83, QED 0.37
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2cccc(Cl)c2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ORGQNRJTEJDZTI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a test compound against Aurora B kinase activity was substantially the same as in the case of Aurora A. A purified recombinant human Aurora B protein was purchased from Carna Biosciences, Inc. The composition of a reaction buffer was 20 mM HEPES (pH 7.4), 2 mM DTT, 0.01% Tween-20, magnesium chloride (final concentration: 1 mM) and ATP (final concentration: 40 μM), and incubation time was set to 60 minutes.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1
InChIKey: NNEWMMFHUDIZPO-XUDSTZEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from androgen receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-testosterone.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 310.44, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CCO4)[C@@H]21
InChIKey: QLCLQHCJXWSVTF-JGUZPDMNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from androgen receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-testosterone.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 326.48, ALogP 4.7, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CCO4)[C@H]12
InChIKey: USLUSBGRSPWYFF-NLQREHEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from androgen receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-testosterone.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 340.51, ALogP 5.09, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CCO4)[C@@H]21
InChIKey: HLAUTXJGHQLNRA-NLQREHEDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from mineralocorticoid receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-aldosterone.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.49, ALogP 4.87, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC1(CC1)[C@@]21C=CCO1
InChIKey: QGNJUOXZTPPCOF-YYGBOFOUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from androgen receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-testosterone.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.49, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1
InChIKey: ACDLPCXLODOBHE-ZCPXKWAGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from mineralocorticoid receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-aldosterone.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.48, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1
InChIKey: ZBEYROVUYHADKP-ZCPXKWAGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from mineralocorticoid receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-aldosterone.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 324.46, ALogP 4.62, HBA 2, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): CC[C@]12CC[C@H]3[C@@H]([C@H](C)CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1
InChIKey: FXOBRTHYLJLPSC-NLQREHEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from androgen receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-testosterone.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 340.51, ALogP 5.09, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): CC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(CC)[C@@H](CC[C@@]34C=CCO4)[C@H]12
InChIKey: KSBBSPJEGUHNTP-YCZZPANZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from androgen receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-testosterone.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.53, ALogP 5.48, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(CC)[C@@H](CC[C@@]34C=CCO4)[C@@H]21
InChIKey: XAEBVWFWHJQFCD-YCZZPANZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from androgen receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-testosterone.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.52, ALogP 5.26, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CC[C@]12CC[C@H]3[C@@H]([C@H](C4CC4)CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1
InChIKey: ZEOIRIKFAKERSP-JNFBOQJPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Receptor Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity. The test was carried out as test above, with the following modifications: cytosol from androgen receptor-expressing insect cells (Hi5) was used, and the reference substance was 3H-testosterone.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.55, ALogP 5.48, HBA 2, HBD 0, PSA 26.3, QED 0.6