lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ncccn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: BHGBZYFRMJHBJC-ILQPJJJHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.66, ALogP 6.88, HBA 4, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: OOLLAFOLCSJHRE-ZHAKMVSLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.63, ALogP 5.54, HBA 5, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCCO[N+](=O)[O-])c2ccccc2)cc1
InChIKey: AOKALBTYQDYDLS-GHRIWEEISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.4, ALogP 2.38, HBA 7, HBD 0, PSA 112.81, QED 0.17
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCc2cc(OC)c(OC)cc2C1
InChIKey: CIZNGVIPVFMLRQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 83700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 393.53, ALogP 4.88, HBA 4, HBD 0, PSA 30.93, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCC1=CCCc3c(OC)cccc31)CC2
InChIKey: BKLBMMUVHQYDCN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.53, ALogP 4.88, HBA 4, HBD 0, PSA 30.93, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3cc(Cl)ccc23)cc1
InChIKey: OXJNPSXOCUYXDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.85, ALogP 4.34, HBA 4, HBD 2, PSA 91.55, QED 0.63
Compound (SMILES): CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: WRMHTOUCTOHPIY-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 303.23, ALogP 1.23, HBA 3, HBD 5, PSA 127.09, QED 0.3
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)cc2n(C)c1=O
InChIKey: VLZIHWVFTXOQPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 565.06, ALogP 3.22, HBA 9, HBD 1, PSA 105.46, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3cc(F)ccc23)cc1
InChIKey: QVBQBEIKCJDTGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.39, ALogP 3.82, HBA 4, HBD 2, PSA 91.55, QED 0.62
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(Br)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: WZUIISQBVTWPJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 552.43, ALogP 2.72, HBA 7, HBD 1, PSA 92.57, QED 0.41
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: UIKITGOEYICETD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.98, ALogP 2.61, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: JWLRMBKRMUREIB-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1cccc(Cl)c1
InChIKey: MMZXDPNMTRDDJM-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1[N+](=O)[O-]
InChIKey: JYMZMJPXMAFCPA-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccccc1Cl
InChIKey: HHOXSOKWGURWFL-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): Cc1ccc(Nc2c(C)cccc2Cl)c(CC(=O)O)c1
InChIKey: WSKJPVJRMSBMPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 289.76, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Oc1nccn2c(C3CCC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIKey: KMBNBWQPFLAEHE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 5.58, HBA 5, HBD 1, PSA 63.31, QED 0.44
Compound (SMILES): O=P(O)(O)C(CNN1CCCCC1)P(=O)(O)O
InChIKey: SXFOXGBHYDVQGY-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 288.18, ALogP -0.34, HBA 4, HBD 5, PSA 130.33, QED 0.43
Compound (SMILES): Cc1ccc(Nc2c(Cl)cc(Cl)cc2Cl)c(CC(=O)O)c1
InChIKey: UZKUKYXDPJBSFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 344.62, ALogP 5.33, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2F)c(CC(=O)O)c1
InChIKey: NEVZCKDJWCESMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of purified mouse COX-2 assessed as inhibition of PGE2-G/PGD2-G formation preincubated for 3 mins before 2-AG substrate addition measured after 30 seconds by LC-MS-MS method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.27, ALogP 3.64, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N2CCC[C@H]2C(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: IKEAVPOSFXXQHI-RWYGWLOXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 882.97, ALogP 5.97, HBA 10, HBD 3, PSA 159.38, QED 0.08
Compound (SMILES): CC(C)CNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: DBYTXQQWCVBPQR-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 261.15, ALogP -0.09, HBA 3, HBD 5, PSA 127.09, QED 0.42
Compound (SMILES): O=P(O)(O)C(CNN1CCCC1)P(=O)(O)O
InChIKey: JVRKRFPWDJALRO-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 274.15, ALogP -0.73, HBA 4, HBD 5, PSA 130.33, QED 0.41
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: XDSPPNWLPPVJLF-KXLBVQLFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 492.66, ALogP 6.88, HBA 4, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3ccccc23)cc1
InChIKey: VUSRFTDIRYHHTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.41, ALogP 3.69, HBA 4, HBD 2, PSA 91.55, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCc3cc(OC)c(OC)cc3C1)=CCC2
InChIKey: NLSOIGZWHUMJEN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.53, ALogP 4.88, HBA 4, HBD 0, PSA 30.93, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3ccc(F)cc23)cc1
InChIKey: NZUVPFWKEMFFNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.39, ALogP 3.82, HBA 4, HBD 2, PSA 91.55, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3ccc(Cl)cc23)cc1
InChIKey: LAKINFLQZJZQCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.85, ALogP 4.34, HBA 4, HBD 2, PSA 91.55, QED 0.63
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C(C)Oc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3)CC2)cc1
InChIKey: IUMNNJUDXBYJQN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 501.59, ALogP 2.66, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(C)c1=O
InChIKey: KYHLKVDUCVJGPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 507.98, ALogP 2.61, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): NC(CC1CCCCC1)Cn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(Cl)cc1)C2
InChIKey: NEGWOZCGMVPOEG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 557.08, ALogP 4.85, HBA 6, HBD 1, PSA 73.26, QED 0.43
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3nsc4ccccc34)NC2=O)ccc1O
InChIKey: MVMPYCDFQNONAY-DHDCSXOGSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 383.45, ALogP 3.9, HBA 7, HBD 2, PSA 83.81, QED 0.67
Compound (SMILES): Cc1nc(-c2ccc3ccc(-c4ccccc4)nc3c2)c2c(N)nccn12
InChIKey: BRHYDMYLZDUHRQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 351.41, ALogP 4.5, HBA 5, HBD 1, PSA 69.1, QED 0.51
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc4cccnc4c3)c12
InChIKey: DCZVPGJUGDGWON-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.79, HBA 5, HBD 1, PSA 69.1, QED 0.61
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIKey: LFQVOSHWRZTZHW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R in presence of 100 uM ATP
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.48, ALogP 5.46, HBA 5, HBD 1, PSA 69.1, QED 0.44
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccncc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: MITLRWXNQOZATM-MOFFPKIDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.68, ALogP 7.49, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCCCCCC(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: PVKWYTWQEIDJOF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 899.01, ALogP 6.65, HBA 10, HBD 4, PSA 168.17, QED 0.04
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)ccc(=O)n3c2CN(CC(=O)NCCCC(=O)NCC#Cc2ccccc2C#CCNC(=O)CCCNC(=O)CN(Cc2ccccc2)Cc2c(-c3ccc(NC(=O)NCC)cc3)nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n23)Cc2ccccc2)cc1
InChIKey: LTOCEAAYLABROG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1591.74
Compound (SMILES): CC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: XUKNZUJYUAFJQJ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 1399 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.12, ALogP -0.33, HBA 3, HBD 5, PSA 127.09, QED 0.42
Compound (SMILES): CCC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: BDBDLQIJTHDVGZ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 261.15, ALogP 0.06, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCC(=O)NCC#Cc2ccc(C#CCNC(=O)CNC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)cc2)Cc2ccccc2)cc1
InChIKey: GXBWSZYKDPKWCZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1607.69
Compound (SMILES): COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C
InChIKey: GJMNAFGEUJBOCE-MEQIQULJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR ligand binding domain expressed in african green monkey COS7 cells in presence of 5-alpha-dihydrotestosterone by Gal4 hybrid assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 449.59, ALogP 5.43, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIKey: HFOYLHJEUBNVOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.49, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CN(C)CCC(=O)c1cccs1
InChIKey: JNMZUWJMJSKMON-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 183.28, ALogP 1.88, HBA 3, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LZXMNZWXKWSYMY-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 246.14, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCCCC1
InChIKey: OQZQEGAAANHHRE-CXUHLZMHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 285.43, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(NC(CSSCC(NC(=O)c1ccccc1)C(=O)O)C(=O)O)c1ccccc1
InChIKey: GUTXMPQWQSOAIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 2.13, HBA 6, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4CCNCC4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: SNNCHDGGFJMQBO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 508.61, ALogP 3.51, HBA 6, HBD 1, PSA 59.27, QED 0.55
Compound (SMILES): CNC(Cn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(C)cc1C)C2)c1ccccc1
InChIKey: STHQVHUFYBTWHL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.65, ALogP 4.47, HBA 6, HBD 1, PSA 59.27, QED 0.36
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc(O)cc1
InChIKey: DHOGINMHWHECDJ-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 353.43, ALogP 3.89, HBA 6, HBD 2, PSA 74.58, QED 0.69
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1
InChIKey: SFZMBRAWNOHSKH-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 337.43, ALogP 4.19, HBA 5, HBD 1, PSA 54.35, QED 0.71
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: VEZXFTKZUMARDU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): COc1c(CC(C)OC(=O)Oc2ccc(O)cc2)c2c3c(CC(C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(C)CNCCCCc2ccnnc2)c1
InChIKey: INQAGAZMKLUCAL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 577.82, ALogP 7.39, HBA 4, HBD 2, PSA 73.91, QED 0.18
Compound (SMILES): O=P(O)(O)C(CNC1CCCCC1)P(=O)(O)O
InChIKey: OAHUDYBQKIUBMC-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 287.19, ALogP 0.59, HBA 3, HBD 5, PSA 127.09, QED 0.47
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCCCC(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: GSZYFWRBAIPBLW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 870.96, ALogP 5.87, HBA 10, HBD 4, PSA 168.17, QED 0.05
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccccn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: VUXKBIPTULITAP-JGASHGPKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 491.68, ALogP 7.49, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1
InChIKey: DKSYSLOSBLCHEL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 229.28, ALogP 2.85, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3I)nc2n(CCC)c1=O
InChIKey: BIQFKOQGLKBOLL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 609.86, ALogP 3.77, HBA 8, HBD 2, PSA 119.6, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3Br)nc2n(CCC)c1=O
InChIKey: OZJBIQHAUZPGLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 562.86, ALogP 3.93, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(CC/C=C1\CCCc3c(OC)cccc31)CC2
InChIKey: QBMVDXXIQASRIE-QGMBQPNBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 393.53, ALogP 4.88, HBA 4, HBD 0, PSA 30.93, QED 0.7
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](CO)O[C@H]2S1
InChIKey: KVXTWQKKYLJELN-OXCLUMMLSA-N
Target: Endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Arthrobacter protophormiae
UniProt: Q9ZB22
Assay: Inhibition of Arthrobacter protophormiae endo-beta-N-acetylglucosaminidase after 5 mins by HPAEC-PED method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 705.69, ALogP -7.57, HBA 21, HBD 12, PSA 319.73, QED 0.1
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](CO)O[C@H]2S1
InChIKey: YRXPLJQBSXEGOW-LKDUVQOASA-N
Target: Cytosolic endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFI3
Assay: Inhibition of human endo-beta-N-acetylglucosaminidase expressed in Hek293 cells after 3 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1678.53
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CC4NCCc5ccccc54)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1
InChIKey: HJNWXNGNDDFENS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.66, ALogP 4.4, HBA 6, HBD 1, PSA 59.27, QED 0.38
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: KXBLZBZSMUAGFG-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): c1cc2c3c(ccc2o1)CCNCC3
InChIKey: BGHAWUGGSCZWBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 187.24, ALogP 2.12, HBA 2, HBD 1, PSA 25.17, QED 0.68
Compound (SMILES): c1cc2ccc3c(c2o1)CCNCC3
InChIKey: QDAAIWYKQLAISZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 187.24, ALogP 2.12, HBA 2, HBD 1, PSA 25.17, QED 0.68
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: YDBTWNSZSNEURJ-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C
InChIKey: LLJJDLHGZUOMQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.52, ALogP 3.65, HBA 5, HBD 2, PSA 79.36, QED 0.43
Compound (SMILES): COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIKey: YRKKJHJIWCRNCW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 24830 nM (pChEMBL 4.610000133514404)
Descriptors: MW 424.49, ALogP 5.39, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): Cc1ccc(Nc2ccccc2Cl)c(CC(=O)O)c1
InChIKey: KUNNCJLWUUJSCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of purified mouse COX-2 assessed as inhibition of PGE2-G/PGD2-G formation preincubated for 3 mins before 2-AG substrate addition measured after 30 seconds by LC-MS-MS method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 275.74, ALogP 4.02, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): Cc1ccc(Nc2ccccc2F)c(CC(=O)O)c1
InChIKey: MOVASDGQPSQCSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of purified mouse COX-2 assessed as inhibition of PGE2-G/PGD2-G formation preincubated for 3 mins before 2-AG substrate addition measured after 30 seconds by LC-MS-MS method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 259.28, ALogP 3.5, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(F)nc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: WIAJUDCSRLGLND-YYYGECPPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 509.67, ALogP 7.63, HBA 3, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N[C@H](C(=O)NCC#Cc2ccccc2)C(C)C)Cc2ccccc2)cc1
InChIKey: APSPIRFRZVFKQV-QLKFWGTOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 884.98, ALogP 6.12, HBA 10, HBD 4, PSA 168.17, QED 0.06
Compound (SMILES): C=CC(=O)c1cccs1
InChIKey: NNRUYUFRXMHMCU-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 138.19, ALogP 2.12, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CC(C)(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: XGRIOZQTBVXIFW-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 261.15, ALogP 0.06, HBA 3, HBD 5, PSA 127.09, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(Cl)nc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: ZXJMWPCJDWIYMA-YYYGECPPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 526.12, ALogP 8.14, HBA 3, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): Cc1ccc(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: STHWURXTZRCILS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.32, ALogP 1.74, HBA 3, HBD 1, PSA 65.09, QED 0.88
Compound (SMILES): C=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(OC)nc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: DBFBHJWYKIADNM-NRBIJVTISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 533.71, ALogP 7.66, HBA 4, HBD 0, PSA 56.26, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3Cl)nc2n(CCC)c1=O
InChIKey: DRXFCXKFCJEPGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.41, ALogP 3.82, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(-n2cccc2)cc1
InChIKey: KCZGWRZYJZGMQW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 201.22, ALogP 2.1, HBA 2, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccn(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O
InChIKey: WZMQQVLYFLAEQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.93, ALogP 2.86, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): COc1ccc2c(c1)/C(=C/CCN1CCc3cc(OC)c(OC)cc3C1)CCC2
InChIKey: IQMBOMLUAIPKTA-QGMBQPNBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.53, ALogP 4.88, HBA 4, HBD 0, PSA 30.93, QED 0.7
Compound (SMILES): O=C(O)CC(NC(=S)NCc1ccccc1)C(=O)O
InChIKey: XCKYOHLCMKRVFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.32, ALogP 0.58, HBA 3, HBD 4, PSA 98.66, QED 0.57
Compound (SMILES): CC(C)CN(C)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(OC(F)(F)F)cc1)C2
InChIKey: WGUOBMQAEOVIPD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 580.6, ALogP 4.38, HBA 7, HBD 0, PSA 59.71, QED 0.33
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccccc1[N+](=O)[O-]
InChIKey: GNAAIGUQYAQJBT-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): CNc1ccc2c(c1Cl)CCNCC2
InChIKey: PNTVUHSRYAJNND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 210.71, ALogP 2.07, HBA 2, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): Cc1ccc(Nc2c(Cl)cccc2Cl)c(CC(=O)O)c1
InChIKey: ZDDWMWKQAQNCBL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 310.18, ALogP 4.67, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N2CCC(C(=O)NCC#Cc3ccc(C#CCNC(=O)C4CCN(C(=O)CN(Cc5ccccc5)Cc5c(-c6ccc(NC(=O)NCC)cc6)nc6n(Cc7c(F)cccc7F)cc(C(=O)OCC)c(=O)n56)CC4)cc3)CC2)Cc2ccccc2)cc1
InChIKey: SFAQZPAVITZHCQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1715.88
Compound (SMILES): COc1ccc2c(c1Cl)CCNCC2
InChIKey: MTMWXZLPOFILDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 211.69, ALogP 2.04, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@@]4(C)[C@@H](C[C@@H](C)[C@@H]4C(=O)C4CC4)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cn1
InChIKey: RAYOYPZHJJVWFU-VYRBCWFISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 521.7, ALogP 7.5, HBA 4, HBD 0, PSA 56.26, QED 0.41
Compound (SMILES): CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(OC)nc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: OYBOQKAFOBLNKB-NRBIJVTISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 535.73, ALogP 7.89, HBA 4, HBD 0, PSA 56.26, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)NCC(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: RLFBLGBPLPVNPV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 842.9, ALogP 5.09, HBA 10, HBD 4, PSA 168.17, QED 0.08
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: GKRNHZOOABIXOG-HKBQPEDESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 856.93, ALogP 5.48, HBA 10, HBD 4, PSA 168.17, QED 0.07
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)ccc(=O)n3c2CN(CC(=O)N[C@H](C(=O)NCC#Cc2ccccc2C#CCNC(=O)[C@@H](NC(=O)CNC(=O)CN(Cc2ccccc2)Cc2c(-c3ccc(NC(=O)NCC)cc3)nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n23)C(C)C)C(C)C)Cc2ccccc2)cc1
InChIKey: ROOOYOJNNFQFNG-GINFBWCLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1676.84
Compound (SMILES): CC(C)CCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: JCWBMRZYUPOZQO-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 275.18, ALogP 0.3, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N2CCC(C(=O)NCC#Cc3cccc(C#CCNC(=O)C4CCN(C(=O)CN(Cc5ccccc5)Cc5c(-c6ccc(NC(=O)NCC)cc6)nc6n(Cc7c(F)cccc7F)cc(C(=O)OCC)c(=O)n56)CC4)c3)CC2)Cc2ccccc2)cc1
InChIKey: GEHKEEHKSXVAAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1715.88
Compound (SMILES): O=C(O)c1ccc(-n2cccc2)cc1O
InChIKey: QRYBHHIRDQQZFK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 203.2, ALogP 1.88, HBA 3, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(CC)n(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O
InChIKey: XXXANYFKSJKWQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 497.99, ALogP 3.42, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc5ccccc45)n3)nc2n(CCC)c1=O
InChIKey: FGNXIPSEQZXSOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 499.58, ALogP 3.67, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): CCOC(=O)N(Cc1ccccc1)C(C(=O)O)C(C(=O)O)N(Cc1ccccc1)C(=O)OCC
InChIKey: OXSPCEBYBRVEKY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.49, ALogP 3.21, HBA 6, HBD 2, PSA 133.68, QED 0.51
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C
InChIKey: IHTRDBGVCSXOFT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.41, ALogP 3.31, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC(CCN1CCc2c(c(=O)n(CCN3CCCCC3)c(=O)n2Cc2c(F)cccc2F)C1)CC(C)(C)C
InChIKey: DLHODBGBXCELJA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 530.7, ALogP 4.64, HBA 6, HBD 0, PSA 50.48, QED 0.47
Compound (SMILES): CNCCNc1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)OC4(C)C)o2)c(OC)n1
InChIKey: GIDNMCNEHLMVTA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 523.63, ALogP 4.37, HBA 9, HBD 3, PSA 119.77, QED 0.33
Compound (SMILES): COc1cc(/C=C2\S/C(=N/c3nc4ccccc4s3)NC2=O)ccc1O
InChIKey: NLWNNVRLHHHKAK-DHDCSXOGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.45, ALogP 3.9, HBA 7, HBD 2, PSA 83.81, QED 0.67
Compound (SMILES): Clc1ccc2c(c1Cl)CCNCC2
InChIKey: WMCWIMZEYWNBOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 216.11, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1c(Br)ccc2c1CCNCC2
InChIKey: UZBAJGXCQRSLND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 260.56, ALogP 2.79, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cccc5ccccc35)C4=O)cc2)cc1
InChIKey: VHEXJIHEHHNFGH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed-type inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 513.51, ALogP 6.36, HBA 5, HBD 1, PSA 100.98, QED 0.21
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N2CCC[C@H]2C(=O)NCC#Cc2ccc(C#CCNC(=O)[C@@H]3CCCN3C(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)cc2)Cc2ccccc2)cc1
InChIKey: AYSNZGNKUTWZLL-KAUZTFBMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1687.82
Compound (SMILES): C=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: AUWGCRAJBXNPNU-WWVPXYRRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 503.69, ALogP 7.66, HBA 3, HBD 0, PSA 47.03, QED 0.39
Compound (SMILES): CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: GNODBUNPZSGARO-WWVPXYRRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 505.7, ALogP 7.88, HBA 3, HBD 0, PSA 47.03, QED 0.42
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cccnc4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: TTWYHVRPZQCFJZ-MOFFPKIDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 491.68, ALogP 7.49, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(C)c(C)c4)n3)nc2n(CCC)c1=O
InChIKey: RDNMTICICNRNCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 477.57, ALogP 3.13, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(Cc4ccc(C(=O)O)cc4)C5=O)cc3C2=O)cc1
InChIKey: BYEKFMSLISYOPN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive-type inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 588.53, ALogP 3.91, HBA 7, HBD 2, PSA 166.43, QED 0.23
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)c(OC)c4)n3)nc2n(CCC)c1=O
InChIKey: OHISSJXAHGLZQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.57, ALogP 2.53, HBA 10, HBD 2, PSA 138.06, QED 0.33
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)C1CCCCC1
InChIKey: WUBOHJJGVDNDMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.82