lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1Br)NC1CCN(Cc2ccccc2)CC1
InChIKey: HWTWCGBXKVKYFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 387.32, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: SERNJZOXKXTXDK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 342.87, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(Cc2ccccc2)C(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: DRXAKLMWOXJAQV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 551.73, ALogP 6.58, HBA 8, HBD 1, PSA 100.39, QED 0.17
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N1CCNCC1
InChIKey: VWNKOTRIVOSAHS-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.55, ALogP 2.33, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)CCCCCCC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1
InChIKey: NLJGWVWBVAVMER-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 690.85, ALogP 2.05, HBA 6, HBD 8, PSA 229.1, QED 0.09
Compound (SMILES): O=C(Cc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIKey: ODWSGOHOTGWABH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 342.87, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: XDSOPSAYIPTGOO-FSPLSTOPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 230.22, ALogP -1.33, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): C=CCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: DOEZDZQDMLGVBV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.69, ALogP 6.17, HBA 8, HBD 1, PSA 100.39, QED 0.15
Compound (SMILES): C=CCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: GDZDTPJQJYHNSU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 521.66, ALogP 5.78, HBA 8, HBD 1, PSA 100.39, QED 0.18
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OC[C@H]3C4C=CC(CC4)[C@@H]3COC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1
InChIKey: QHEOSDZWICETJC-CSXLDRBMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 772.91, ALogP 2.75, HBA 8, HBD 8, PSA 247.56, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNC(=O)c1cc(CSC2OC(C)C(O)C(O)C2O)cc(C(=O)O)c1
InChIKey: QZZNACDFCVGHEC-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity of compound against Selectin P/sLex binding was determined
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 778.19, ALogP 10.97, HBA 7, HBD 5, PSA 136.32, QED 0.04
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)Cc1c[nH]c2ccccc12
InChIKey: ZPQHIRCTETUUJT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The compound was evaluated for inhibition of trypanothione reductase enzyme
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 530.72, ALogP 3.8, HBA 4, HBD 6, PSA 113.84, QED 0.11
Compound (SMILES): COc1ccc2[nH]cc(CC(=O)NCCCNCCCCNCCCNC(=O)Cc3c[nH]c4ccc(OC)cc34)c2c1
InChIKey: QXVCUIBICALTJA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The compound was evaluated for inhibition of trypanothione reductase enzyme
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 576.74, ALogP 3.42, HBA 6, HBD 6, PSA 132.3, QED 0.09
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)NCCCNCCCCNCCCNC(=O)Cc1c[nH]c2ccc(Br)cc12
InChIKey: PVPRCQOYXLHSFL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The compound was evaluated for inhibition of trypanothione reductase enzyme
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 674.48, ALogP 4.93, HBA 4, HBD 6, PSA 113.84, QED 0.09
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)CCCc1c[nH]c2ccccc12
InChIKey: WVNZVMMVQYOIFK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The compound was evaluated for inhibition of trypanothione reductase enzyme
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 572.8, ALogP 4.97, HBA 4, HBD 6, PSA 113.84, QED 0.08
Compound (SMILES): O=C(NCCCCNCCCNC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)c1cnc2cc(C(F)(F)F)ccc2c1O
InChIKey: BUDIVFXIMBKCST-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The compound was evaluated for inhibition of trypanothione reductase enzyme
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 623.55, ALogP 5.15, HBA 7, HBD 5, PSA 136.47, QED 0.12
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C#N)C(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: NUWAJXOGEPOGHV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 486.62, ALogP 4.87, HBA 9, HBD 1, PSA 124.18, QED 0.31
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(F)C(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: BWNQHGKWLMLEEZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 479.6, ALogP 5.27, HBA 8, HBD 1, PSA 100.39, QED 0.31
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCC1CCCCCC1
InChIKey: DNTCWAWUSRTGRU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 308.51, ALogP 3.34, HBA 2, HBD 3, PSA 51.15, QED 0.28
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CCNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: JGGMMVXRXBIZQV-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 386.58, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(Cc3ccc(OCC(=O)O)cc3)C(=O)O)cc21
InChIKey: LSOGSGBOAXKJEM-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 570.56, ALogP 2.03, HBA 8, HBD 5, PSA 202.52, QED 0.16
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CC(C(=O)O)C(=O)O)C(=O)O)cc21
InChIKey: VZUGLLAFZGKIJA-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 522.47, ALogP 0.5, HBA 8, HBD 6, PSA 230.59, QED 0.16
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CCCP(=O)(O)O)C(=O)O)cc21
InChIKey: RDOLOJKWXAODAR-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 528.46, ALogP 1.28, HBA 7, HBD 6, PSA 213.52, QED 0.16
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCC1CCCCC1
InChIKey: RBGVDMBCRCCVQD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 294.49, ALogP 2.95, HBA 2, HBD 3, PSA 51.15, QED 0.37
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OC[C@H]3CC[C@H](COC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CC3)CC2)cc1
InChIKey: CYOAJSVBGQTLDM-QVYRIUEQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 748.89, ALogP 2.73, HBA 8, HBD 8, PSA 247.56, QED 0.13
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OCc3ccc(COC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)cc3)CC2)cc1
InChIKey: WCTYMQLNWCHQSB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 742.84, ALogP 2.63, HBA 8, HBD 8, PSA 247.56, QED 0.11
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OCC34CCC(COC(=O)N5CCN(C(=O)NCc6ccc(NC(=N)N)cc6)CC5)(CC3)CC4)CC2)cc1
InChIKey: XLCNADMNCIGXSS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 774.93, ALogP 3.27, HBA 8, HBD 8, PSA 247.56, QED 0.13
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3C[C@H]4C[C@@H](OC(=O)N5CCN(C(=O)NCc6ccc(NC(=N)N)cc6)CC5)C[C@H]4C3)CC2)cc1
InChIKey: AXSNVXXFFRESMN-JXALSKIBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 746.87, ALogP 2.48, HBA 8, HBD 8, PSA 247.56, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)c1ncc(CC2CCCCC2)s1
InChIKey: JBIVRCGRBMGLAN-VXKWHMMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 567.6, ALogP 3.51, HBA 7, HBD 5, PSA 175.15, QED 0.23
Compound (SMILES): CCCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: PODOZVKOSGZSQE-UIOOFZCWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 597.61, ALogP 4.29, HBA 7, HBD 5, PSA 179.67, QED 0.1
Compound (SMILES): CCCCCCCCCCCCc1nnn(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: GBBWRXCMPJCUJW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 537.71, ALogP 6.39, HBA 8, HBD 1, PSA 100.39, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: JJMWYXYXNXYQBE-XEGUGMAKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.4, ALogP -0.9, HBA 6, HBD 5, PSA 161.9, QED 0.32
Compound (SMILES): CC1=C2N(C)CC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC34CC5CC(CC(C5)C3)C4)[C@@]2(C)CCC1=O
InChIKey: DHYYASBDCUAKNN-VCCXQEJISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 478.72, ALogP 5.72, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N1CCSCC1
InChIKey: KIKFNUWTUDUUMM-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.6, ALogP 3.48, HBA 4, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): NC(=O)[C@H]1CCC=C[C@H]1NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1
InChIKey: YENDXPUMHXTISG-NXCFDTQHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 657.66, ALogP 2.33, HBA 8, HBD 7, PSA 232.4, QED 0.1
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC34CC5CC(CC(C5)C3)C4)[C@@]2(C)CCC1=O
InChIKey: UYRALUALZCKFQB-JKMDSTEOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 464.69, ALogP 5.38, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC23CC4CC(CC(C4)C2)C3)[C@@]2(C)C=CC(=O)C=C12
InChIKey: PZQBEQJPTLKNCJ-IYGWWRMHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.68, ALogP 5.1, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CON(C)C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: KCOSTVZZMPPIOT-TTYNRZOGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.5, ALogP 2.92, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: LALZXOZOBYPYDS-RNVRALISSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 476.53, ALogP -0.46, HBA 6, HBD 5, PSA 170.77, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: BGFYQRSQECIBIB-PEXQALLHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.35, ALogP -1.19, HBA 5, HBD 4, PSA 141.67, QED 0.39
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIKey: YQVWZXWPAGWKNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 336.91, ALogP 3.26, HBA 2, HBD 3, PSA 51.15, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: NHLAELFPWRAGHL-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 724.31, ALogP 3.19, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)c1
InChIKey: YNNVWEQXPMIAIP-OIFRRMEBSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 703.89, ALogP 2.63, HBA 8, HBD 5, PSA 198.73, QED 0.05
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: KTWWZCFNAMULCW-OIFRRMEBSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 703.89, ALogP 2.63, HBA 8, HBD 5, PSA 198.73, QED 0.05
Compound (SMILES): N=C(NCCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIKey: DOBBEXOPHGZHJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 322.88, ALogP 2.87, HBA 2, HBD 3, PSA 51.15, QED 0.39
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(C(F)(F)F)cc21
InChIKey: HMGZRIYJGAGANE-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 262.25, ALogP 2.55, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: KAWSTPLVSKOAGD-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 254.37, ALogP 2.65, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): C[C@H](N)CN1CCc2ccc3c(c21)CCCO3
InChIKey: LCJLJRDYLZEDEL-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 232.33, ALogP 1.72, HBA 3, HBD 1, PSA 38.49, QED 0.84
Compound (SMILES): Cc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: KGLKDEULNFYNPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 278.4, ALogP 3.39, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC23CC4CC(CC(C4)C2)C3)[C@@]2(C)CCC(=O)C(Br)=C12
InChIKey: DOEJDCHCRADDKZ-GAPWEVFUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 543.59, ALogP 6.05, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): C[C@]12CCC(=O)C(Br)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: IIXOYJWSDYPJCP-XKVQQJPUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 529.56, ALogP 5.71, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): COc1cccc(-c2nc(O)c3ccccc3c2O)c1
InChIKey: MWZMXFPROKZBGO-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 267.28, ALogP 3.32, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)c(O)c2ccccc12
InChIKey: DVVNBJXHRAWXIP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.25, ALogP 3.45, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)CC(Cl)Cl)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: CSUCOOVIFGNVNZ-RVBZMBCESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.27, ALogP -0.02, HBA 5, HBD 4, PSA 141.67, QED 0.28
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCO)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: IKKISLKTMBORQZ-KESYHRTFSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1020.23
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=O)NCCCCCCN)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JGANSNMCVQOLKE-GSRRVWBNSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1132.41
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: LXTUIXZKXFFKAT-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 757.86, ALogP 3.55, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC(CC(=O)O)C(=O)O)c3)cc21
InChIKey: LCAMXRUOUDUOPH-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 627.57, ALogP 1.75, HBA 9, HBD 7, PSA 259.69, QED 0.11
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(Cc3cccc(C(=O)O)c3)C(=O)O)cc21
InChIKey: ZTTNFWCFWNXNFY-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 540.54, ALogP 2.26, HBA 7, HBD 5, PSA 193.29, QED 0.19
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(Cc3ccc(O)c(C(=O)O)c3)C(=O)O)cc21
InChIKey: BGVZDVDTSYXXCN-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 556.54, ALogP 1.97, HBA 8, HBD 6, PSA 213.52, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CCCC(C)C)no1
InChIKey: WSVMTCYZKIRZJP-UIOOFZCWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 597.61, ALogP 4.15, HBA 7, HBD 5, PSA 179.67, QED 0.13
Compound (SMILES): C[C@H](N)CN1CCc2ccc3c(c21)CCO3
InChIKey: OBQZQQHWYDPMDY-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Functional activity against human 5-hydroxytryptamine 2A receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 218.3, ALogP 1.33, HBA 3, HBD 1, PSA 38.49, QED 0.81
Compound (SMILES): CCOc1cccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)c1
InChIKey: JMEVPTRTECFJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 342.87, ALogP 4.13, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): CCOc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: MWDZHASMPATZME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 342.87, ALogP 4.13, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): O=C(Cc1ccc(F)cc1F)NC1CCN(Cc2ccccc2)CC1
InChIKey: DXAATNNQMIPVJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 344.4, ALogP 3.29, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCCCCCCCCCCCn1nnc(CC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: AGUWSRGWPGKLPA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.69, ALogP 7.02, HBA 5, HBD 1, PSA 72.7, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(O)c2ccccc2c1O
InChIKey: PCUKDWZJOVLADT-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.17, ALogP 4.21, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccn2)n1
InChIKey: JMOQIAAFYBJRDC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 532.78, ALogP 8.01, HBA 6, HBD 1, PSA 85.59, QED 0.18
Compound (SMILES): N=C(N)Nc1ccc(CC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)Cc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: UKPPUXUTDBVVBU-RNPORBBMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 718.86, ALogP 2.74, HBA 8, HBD 6, PSA 223.5, QED 0.17
Compound (SMILES): O=C(Nc1ccc(/C=C2\NC(=O)c3ccccc3C2=O)cc1)c1ccco1
InChIKey: JSDSHRMABOJGIO-ATVHPVEESA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.35, ALogP 3.5, HBA 4, HBD 2, PSA 88.41, QED 0.7
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C(C)=O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZQMYUEJYYSQCSA-KFFMOSLCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.59, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-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 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C#CCC(Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FVYBFRCALRJYHO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 374.42, ALogP 1.37, HBA 6, HBD 2, PSA 105.59, QED 0.43
Compound (SMILES): Clc1ccc(Cl)c(-c2cc(Cl)cc3c2N2CCNCCC2C3)c1
InChIKey: DLYJFSUJZUIZRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.71, ALogP 5.04, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): FC(F)(F)c1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: TVGKTMDQLDJGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 332.37, ALogP 4.1, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): C=CCc1c(OC)ccc2ccc(=O)oc12
InChIKey: GSJJPFOIZRCDPP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.24, ALogP 2.53, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)C2CCCCC2)n1
InChIKey: DEBLFDKWNOXBDF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 543.75, ALogP 6.92, HBA 8, HBD 1, PSA 100.39, QED 0.2
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)Cc1c[nH]c2ccccc12
InChIKey: IBNOCZWYEJCIDO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The compound was evaluated for inhibition of trypanothione reductase enzyme
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 516.69, ALogP 3.41, HBA 4, HBD 6, PSA 113.84, QED 0.12
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
InChIKey: VNQURRWYKFZKJZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.15, ALogP 4.07, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCCCCC3)cc2)C(=O)NO)cc1
InChIKey: VKCIBOBTIOCYLR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.62, ALogP 3.23, HBA 7, HBD 2, PSA 105.17, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N(C)[C@H](C=O)CC(=O)O)C(C)C
InChIKey: WIAHQAGAEVRBIS-VJARNRFFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.56, ALogP -0.41, HBA 7, HBD 5, PSA 182.21, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)NC1CCN(Cc2ccccc2)CC1
InChIKey: AGVKHFDPCQYGEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 376.42, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(Cc1cc(F)cc(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: ZYNBBLMQMOZKMT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 344.4, ALogP 3.29, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: OJXBUKBKWQOFGZ-FNGIOQARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.58, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=C(Cc1ccc(F)c(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: NTFQXVCUHGDOFC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 344.4, ALogP 3.29, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC(C)(C)C)[C@@]2(C)C=CC(=O)C=C12
InChIKey: RUCGACIRHPJZEV-FNGIOQARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.56, ALogP 3.93, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC(C)(C)C)[C@@]2(C)CCC(=O)C=C12
InChIKey: FFRHRLXRJVZSBS-FNGIOQARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.58, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CCCCCCc1cnc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)s1
InChIKey: PEIOFQRAYFTODH-SFTDATJTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.58, ALogP 4.05, HBA 6, HBD 4, PSA 137.85, QED 0.22
Compound (SMILES): CCCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1
InChIKey: VRJQJTCJJWTVOT-OALUTQOASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src-homology 2 (SRC SH2).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.5, ALogP 2.98, HBA 7, HBD 4, PSA 163.88, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)CCCC(=O)NCc2ccc(CNC(=O)CCCC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
InChIKey: MQFPKMGNYBQKII-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 656.79, ALogP 2.5, HBA 6, HBD 10, PSA 240.2, QED 0.07
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccccc5)CC4)CCC3)CC2)cc1
InChIKey: IWHCIZMMRHJHFX-RNPORBBMSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 691.83, ALogP 3.71, HBA 7, HBD 5, PSA 185.66, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)N(C)C)c1
InChIKey: JUMFQCKSVYYQJC-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.24, ALogP 2.09, HBA 1, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)NC(CCC(=O)O)C(=O)O)c3)cc21
InChIKey: XRJOBHCVBPTLOL-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 641.6, ALogP 2.14, HBA 9, HBD 7, PSA 259.69, QED 0.1
Compound (SMILES): O=C(N[C@@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): CCCCCCCCC(C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: USMQNIYTZPKOQP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.65, ALogP 6.52, HBA 3, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC(c3ccccc3)c3ccccc3)[C@@]2(C)CCC1=O
InChIKey: IAOYQLOKTBWIQA-AUQMWIRBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 496.7, ALogP 6.2, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: FLIOXLIZONFFSH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.6, ALogP 2.84, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: DARMPLXRNYHLND-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 35580 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.58, ALogP 4.87, HBA 8, HBD 1, PSA 100.39, QED 0.37
Compound (SMILES): CCCCCCCCCCCCn1nnc(C2(C(=O)Nc3c(OC)cc(OC)cc3OC)CCCC2)n1
InChIKey: BXRGNWVAOFITIB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.7, ALogP 6.07, HBA 8, HBD 1, PSA 100.39, QED 0.26
Compound (SMILES): O=C(Cc1c(F)cccc1F)NC1CCN(Cc2ccccc2)CC1
InChIKey: RWERTCSVUCXJDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3H](+)-pentazocine as the radioligand
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 344.4, ALogP 3.29, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: UOCLWBMATPMORU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 292.4, ALogP 2.07, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: JOBVBQZNOJHMNA-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.56, ALogP 3.89, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)N(CC)CC)[C@@]2(C)CCC(=O)C=C12
InChIKey: GCNIAMGXSPUREJ-OLWIUDOOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.66, ALogP 5.28, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DGKMZDMTSACCSM-AIUGTSNISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.63, ALogP 4.89, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)NCC(=O)O[C@H]2CCC[C@@H](OC(=O)CNC(=O)NCc3ccc(NC(=N)N)cc3)CCC2)cc1
InChIKey: GFCDSLGQAHTBKQ-PSWAGMNNSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory potency against tryptase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 638.73, ALogP 1.77, HBA 8, HBD 10, PSA 258.66, QED 0.09
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: ZJOXCKDWDMWPSY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 2297 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.38, ALogP 4.77, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: NTCRDKLPTNQDEJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.6, ALogP 5.75, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): CCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: RIYJULMTPHMTNI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in liver microsomes of cholesterol fed rats
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 486.72, ALogP 7.88, HBA 3, HBD 2, PSA 75.27, QED 0.28
Compound (SMILES): Oc1ccccc1-c1cc2[nH]ccnc-2n1
InChIKey: JGNPIAUCAGLUCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 211.22, ALogP 2.28, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CCCCCCCCNC(=O)Cc1ccc(O)c(O)c1
InChIKey: DYRDUJSGNQFEPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant TRPV1 (unknown origin) expressed in HEK293 cells assessed as induction of calcium flux administered for 1 min followed by compound washout via perfusion for 1 min by FURA-2AM-dye based fluorescence assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.38, ALogP 3.12, HBA 3, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WDWHBFUASPPEKR-XXRHFDIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.65, ALogP 6.09, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1
InChIKey: HNDBWQVNHAAPRA-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42