lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: FTXITPMILOVEEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.54, ALogP 5.46, HBA 6, HBD 3, PSA 96.76, QED 0.27
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: BITRDQCOADOTMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.54, ALogP 5.23, HBA 8, HBD 3, PSA 139.9, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1
InChIKey: RSOXRWXHLJMULT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 493.57, ALogP 5.33, HBA 7, HBD 3, PSA 105.99, QED 0.26
Compound (SMILES): N=C(Nc1cccc(Cc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: RLJQIVWQFDWUJL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 416.58, ALogP 6.28, HBA 4, HBD 4, PSA 71.76, QED 0.22
Compound (SMILES): N=C(Nc1cccc(CCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: MNMWXAHXXVXJBB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 430.6, ALogP 6.47, HBA 4, HBD 4, PSA 71.76, QED 0.2
Compound (SMILES): N=C(Nc1cccc(OCC(O)c2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: ZCTCFQXRJWOQIL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.6, ALogP 5.8, HBA 6, HBD 5, PSA 101.22, QED 0.17
Compound (SMILES): N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: FJVFGYSUSVNZDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 462.6, ALogP 6.14, HBA 6, HBD 4, PSA 90.22, QED 0.14
Compound (SMILES): N=C(Nc1cccc(OCCCOc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: QJOVJFHRYTXJLC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.63, ALogP 6.53, HBA 6, HBD 4, PSA 90.22, QED 0.12
Compound (SMILES): N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: XOPUOZGTJJXXTH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.64, ALogP 6.02, HBA 5, HBD 5, PSA 83.79, QED 0.12
Compound (SMILES): N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1
InChIKey: RWYJTZOFPFOVAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.64, ALogP 6.02, HBA 5, HBD 5, PSA 83.79, QED 0.12
Compound (SMILES): CCN(CCc1ccc(NC(=N)c2cccs2)cc1)Cc1cccc(NC(=N)c2cccs2)c1
InChIKey: ZAOJVZLLICOZMJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 487.7, ALogP 6.75, HBA 5, HBD 4, PSA 75, QED 0.15
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2ncn1CCc1ccc(Cl)cc1
InChIKey: YWKZPPKHJFXTEU-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20s immunoproteasome beta 2 subunit trypsin-like activity in human blood monocytes using Boc-LRR-AMC as substrate preincubated for 2 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.87, ALogP 5.02, HBA 4, HBD 0, PSA 34.89, QED 0.51
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: GATHUTHDHGFJEK-XDLGLMEPSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1a NS4B
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 683.83, ALogP 3.19, HBA 9, HBD 3, PSA 173.1, QED 0.32
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)cc(Br)c12
InChIKey: MWJLWZFCKKCOPR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in human 1321N1 cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 391.02, ALogP 3.41, HBA 2, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(I)cc(I)c12
InChIKey: OCCBADIMQRAHFL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in human 1321N1 cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.02, ALogP 3.09, HBA 2, HBD 3, PSA 90.39, QED 0.58
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIKey: QBBWSGUOOGKLSA-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 receptor transfected in 1321N1 astrocytoma cells assessed as induction of intracellular calcium mobilization by fluorimetric assay
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.22, ALogP 3.92, HBA 2, HBD 3, PSA 90.39, QED 0.71
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)c(F)c(Cl)c12
InChIKey: UGZWMIDVUDKGBI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 receptor transfected in 1321N1 astrocytoma cells assessed as induction of intracellular calcium mobilization by fluorimetric assay
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 320.1, ALogP 3.33, HBA 2, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cccc(Br)c12
InChIKey: IYQYMJSPJGTPKN-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 receptor transfected in 1321N1 astrocytoma cells assessed as induction of intracellular calcium mobilization by fluorimetric assay
Measurement: EC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 312.12, ALogP 2.65, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)ccc12
InChIKey: CSRILHQQIZBCJJ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 receptor transfected in 1321N1 astrocytoma cells assessed as induction of intracellular calcium mobilization by fluorimetric assay
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.12, ALogP 2.65, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cccc(I)c12
InChIKey: OZTRKLQNMQQBRN-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 receptor transfected in 1321N1 astrocytoma cells assessed as induction of intracellular calcium mobilization by fluorimetric assay
Measurement: EC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 359.12, ALogP 2.49, HBA 2, HBD 3, PSA 90.39, QED 0.73
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(I)ccc12
InChIKey: XMHAGVWWGNNOTI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in human 1321N1 cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.12, ALogP 2.49, HBA 2, HBD 3, PSA 90.39, QED 0.73
Compound (SMILES): COc1ccccc1/C=C/c1ccc(OC)c(OC)c1
InChIKey: QIDRNDIVTIDSSU-CSKARUKUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2OC)cc1OC
InChIKey: NDXGNBBSRNNYTQ-CSKARUKUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: YFNAWXNNZMEZKQ-FNORWQNLSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(OC)c(OC)c2)c1
InChIKey: QDLVMDKNRHBSHC-FNORWQNLSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cccc2OC)cc1OC
InChIKey: KZUDUWWPWHQSSL-CSKARUKUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)c(OC)c2OC)cc1OC
InChIKey: VBMOJZPXLYHFBT-SOFGYWHQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/c1ccc(OC)c(OC)c1
InChIKey: JXLMETXAOBEHRY-SOFGYWHQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1cc(OC)c(/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: LSQPUVCJVISSDF-SOFGYWHQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cccc2OC)c(OC)c1
InChIKey: ATUGWMZMPPCPIP-PKNBQFBNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 expressed in Escherichia coli by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: ODDDOJIXUGSAPQ-WTLUXQSVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1948.2
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FWYYCAGCWWDLMQ-IWAYWPNJSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1759.98
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: CBJJWBKIIFOHQA-QMNBQBNVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1554.89
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSC3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: AMPPEWJUHCFMAI-MGAHZCHZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1609.88
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N2
InChIKey: QUAVJQPMLQFKHO-PTJNHGIKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 1347.68
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSC3)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VKWWTZRXYKIITO-PWTPGYAUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1950.22
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: FTUJDLQCVAUFCV-QRTXNUGHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 1608.93
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)O)CSC3
InChIKey: QOPRRSMIQZJTSA-CDXLPCOKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 2102.41
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: PLLIUWIRYSKXFJ-VTTQWXSISA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 1876.2
Compound (SMILES): CCc1nnn(-c2cccc(OC)c2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: KTZYYOCQWUBXKO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 370.84, ALogP 3.77, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): COc1cccc(-n2nnc(C3CC3)c2C(=O)N(C)c2ccc(Cl)cc2)c1
InChIKey: AGKYBJAEPMUCHJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 382.85, ALogP 4.08, HBA 5, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): COc1cccc(-n2nnc(C3CC3)c2C(=O)N(C)c2ccc(Cl)cn2)c1
InChIKey: WAMMWYZRUMNFMI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 383.84, ALogP 3.48, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): COc1cccc(-n2nnc(C3CC3)c2C(=O)N(C)c2ccc(C(F)(F)F)nc2)c1
InChIKey: SIYIDLQTFQVRDM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.39, ALogP 3.84, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): COc1cccc(-c2noc(C)c2C(=O)N(C)c2ccc(C(F)(F)F)nc2)c1
InChIKey: QBWKNZQCZMOAPF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 391.35, ALogP 4.35, HBA 5, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): CCc1onc(-c2cccc(OC)c2)c1C(=O)N(C)c1ccc(C(F)(F)F)nc1
InChIKey: DSAASYWIPKIPEP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.38, ALogP 4.6, HBA 5, HBD 0, PSA 68.46, QED 0.62
Compound (SMILES): COc1cccc(-c2noc(C3CC3)c2C(=O)N(C)c2ccc(C(F)(F)F)nc2)c1
InChIKey: VBPWBKWIDJMUCA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 417.39, ALogP 4.92, HBA 5, HBD 0, PSA 68.46, QED 0.59
Compound (SMILES): COc1cccc(-c2nnn(C)c2C(=O)N(C)c2ccc(C(F)(F)F)nc2)c1
InChIKey: CJPMRCFYMKALED-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 391.35, ALogP 3.18, HBA 6, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: ITMYQZZQXRAGQS-PERFSFDXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2389.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: OEVPTCUGBBSCCW-KRMOVFJXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 2437.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: PZHOTFYYTZPXMY-RTRIKHSBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 2427.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: JKDYXNIWBAXOKD-USBJABKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2439.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: SMACFTFBMPAJCR-USBJABKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 2439.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: MWUYRHBTXIJEBQ-USBJABKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2439.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: FEHISZGPAHRDBU-RAPMOBDFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2410.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: DJKRJCYXLKUWLW-IQWJXDPTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 2410.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: DFAVYFYUPKFGNL-ISUDGPLKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2564.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: XKVGWWZLLCUYAB-ZBPOHSSTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 2622.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: YZQXRALKMODVIT-MDMPCLAWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2680.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: CEVZVPRCZIQVHF-ZBPOHSSTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2623.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: OYDKJGITNIOWAV-PLSBJUIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2636.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: IMLFOPSEZVNVKK-LETPNAMBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 2554
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: WYYQBEDNCPORMK-XODFEPHISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 2579.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: GUKULRATCAFUMM-QUOVYPQASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2595.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: WPPVGNJWFDLXOA-KONGDKHZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2621.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: VXDUCQGSFLETHY-XPQAMNBGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 2640.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: NBZIHRIVPCXXFI-VZOUABNQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 2656.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: DFQOTGFNDJSXJM-KZXLMCBTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 2656.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: DLEBLPQPSMCGNS-KZXLMCBTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 2656.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1Cl)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: QMDMSVLNJZEEGD-KZXLMCBTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2656.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1Cl)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: YHCUVBOPSHCWPL-KZXLMCBTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2656.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: TYPZNUCNFXXIGE-ZBPOHSSTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 2628.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: HZTBXPRJQFLRJW-ZBPOHSSTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 2628.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: BJXPJFQTKSHBFM-SRIXFIJJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2694.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: HSGNOTCFDAWHNP-CAZCHTJWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2374.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: JNJBONVQBQEIMH-IQWJXDPTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2404.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: VMUBQWIPMRQFKR-JUFKTOADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2354.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: FPJZDJSYYLJWOL-CNWLFSNTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 2397.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: VHHODGVNYYFWKU-JTCGATOZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 2336.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: DRUQZVZARKXTKI-KYMGRKACSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluorescein-CSSRFESLFAGEKESR from human androgen receptor-LBD after 1 hr by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2419.68
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
InChIKey: KCEBLEVIKCWQMU-JNSHFYNHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 in human HuTu80 cells assessed as reduction in triglyceride levels
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.44, ALogP 4.15, HBA 8, HBD 3, PSA 139.47, QED 0.44
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1F)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: KUSSHJJSYMTSPN-KLPPZKSPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 477.4, ALogP 3.9, HBA 8, HBD 3, PSA 139.47, QED 0.43