lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CWVBENBIHGETOF-PNOGMODKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 489.06, ALogP 5.72, HBA 3, HBD 0, PSA 39.15, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SLVGJAXBPPQVGI-HYOGKJQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 454.62, ALogP 5.06, HBA 3, HBD 0, PSA 39.15, QED 0.37
Compound (SMILES): CN(c1nc2sc3c(c2c(=O)o1)CCCC3)C1CCCCC1
InChIKey: SDJVPSXWVCIHOA-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 318.44, ALogP 3.9, HBA 5, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2cccs2)n2cccc2C(=O)O)cc1
InChIKey: KJSPIKRRLLGFEA-NRFANRHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 555.06, ALogP 5.61, HBA 7, HBD 3, PSA 126.45, QED 0.21
Compound (SMILES): Cc1c(Nc2cccc(-c3ccccc3)c2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: KDPRYCLQIPGTES-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 372.4, ALogP 5.79, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(Cl)s3)nc2n1
InChIKey: MNNFLOIBRFNAKA-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 276.75, ALogP 4.03, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): COc1cccc(-c2cccc3c2CCN3c2nc3ccc(F)cc3c(C(=O)[O-])c2C)c1.[Na+]
InChIKey: MBCLVRNXONLKKX-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.46, ALogP 5.75, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCC(c2cccc3c2OCCC3)CC1
InChIKey: PPPYBCSUNHZWSN-FGZHOGPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 367.46, ALogP 3.99, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2)cc1
InChIKey: GPDPEDZYDMMVIC-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 519.05, ALogP 5.78, HBA 5, HBD 2, PSA 89.15, QED 0.25
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3ccccc3)C2=O)cc1
InChIKey: FJBKKMJBVLOMRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.5, ALogP 4.06, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIKey: TVBSMSWWIVWXMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 475.46, ALogP 5.21, HBA 3, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)C(=O)c2ccccc2)cc1
InChIKey: NQZBOEGYUSESCP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 425.92, ALogP 4.24, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccc(F)cc1Cl
InChIKey: PINVZEORCGWDCB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.9, ALogP 5.14, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): CCN1CCN(/C(=N\c2cc(Cl)cc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: FLFSGXZPYXUMND-VYIQYICTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 461.44, ALogP 5.19, HBA 3, HBD 0, PSA 39.15, QED 0.44
Compound (SMILES): CCN1CCN(/C(=N\c2cccc(F)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: MCDUSQKPJLLQII-RWEWTDSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 410.54, ALogP 4.02, HBA 3, HBD 0, PSA 39.15, QED 0.53
Compound (SMILES): CCc1cnc2n1-c1cccnc1N(CC)c1ncccc1-2
InChIKey: DQULFSKIWUXDKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 291.36, ALogP 3.36, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2c1NCCO2
InChIKey: OSJZLDGTMVBIRV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 232.29, ALogP 1.17, HBA 5, HBD 3, PSA 57.68, QED 0.68
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2c1NCCN2
InChIKey: PGOVKWAJCVAZNG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 231.3, ALogP 1.2, HBA 5, HBD 4, PSA 60.48, QED 0.59
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(C(=O)O)c1)N=C2c1ccccc1F
InChIKey: XMPJUBVBMBXTLP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 611.67, ALogP 4.81, HBA 5, HBD 3, PSA 131.41, QED 0.37
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: GAVMVZGYWKPDIT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 278.38, ALogP 2.97, HBA 5, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): O=c1oc(N2CCOCC2)nc2sc3c(c12)CCCC3
InChIKey: FRGCETJLAGVOTJ-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 292.36, ALogP 1.96, HBA 6, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1Cl
InChIKey: LSFMDGXVQLKPEY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.91, ALogP 5, HBA 4, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: GRBUICWYQXVYKZ-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.58, ALogP 4.89, HBA 6, HBD 3, PSA 126.45, QED 0.25
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(Br)s3)nc2n1
InChIKey: JVPROFRGLOPQDD-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.2, ALogP 4.13, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Cc1c(Oc2ccccc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: BWYMBJZETXZPFU-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 297.29, ALogP 4.17, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): OCC1COc2c(cc(Cl)cc2N2CCN([C@@H]3Cc4cc(F)ccc4[C@H]3O)CC2)O1
InChIKey: BMMPTUKROUHRLS-QHNQYTFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 434.9, ALogP 2.39, HBA 6, HBD 2, PSA 65.4, QED 0.77
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C
InChIKey: FPVMIRFHYRNNDJ-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 731.03, ALogP 4.94, HBA 8, HBD 3, PSA 129.67, QED 0.14
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NS(=O)(=O)C(C)C
InChIKey: VISJLGFGFKKNTI-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 732.99, ALogP 4.13, HBA 8, HBD 6, PSA 191.61, QED 0.13
Compound (SMILES): COc1ccc(N2CC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccc(F)cc3)C2=O)cc1
InChIKey: BPEWTNBEERMQHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.49, ALogP 4.2, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): Cc1ccc(N2CC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccc(F)cc3)C2=O)cc1
InChIKey: LEZMCPKCMGTGPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 421.49, ALogP 4.5, HBA 3, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: PERIEXQXFGPQDM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.12, ALogP 2.89, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIKey: OKTZRFZBROBTEJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.31, ALogP 6.42, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)cc1
InChIKey: UWAMHBPMRVELSG-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.34, ALogP 5.71, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(I)cc1
InChIKey: NKOQDJNKUIVVCI-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 539.21, ALogP 6.01, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3ccc(CN(C)C)n3Cc3ccccc32)cn1
InChIKey: ZYEZQNYEPMBWQN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 497.57, ALogP 4.85, HBA 5, HBD 1, PSA 70.47, QED 0.43
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3cccc(F)c3)C2=O)cc1
InChIKey: SROFZMVMGQCTHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.49, ALogP 4.2, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): C=CCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: MRFKVGHVIGJPBL-PNHLSOANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439, ALogP 4.7, HBA 3, HBD 0, PSA 39.15, QED 0.36
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(C)s3)nc2n1
InChIKey: VMNGOZCAFUKTMO-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 256.33, ALogP 3.68, HBA 4, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: YZZGIFYOGPXJKP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 418.46, ALogP 2.94, HBA 6, HBD 4, PSA 151.4, QED 0.34
Compound (SMILES): CC(C)c1cccc(=O)c(O)c1
InChIKey: FUWUEFKEXZQKKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 164.2, ALogP 1.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)OC)cc1
InChIKey: PUSNKERUTIUSQX-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 549.07, ALogP 5.43, HBA 7, HBD 2, PSA 98.38, QED 0.23
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NS(C)(=O)=O
InChIKey: BAWPVZNJUPOBET-QKUYTOGTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 704.93, ALogP 3.35, HBA 8, HBD 6, PSA 191.61, QED 0.14
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2)cc1
InChIKey: RXQFFWCTJHJFBL-SANMLTNESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 533.07, ALogP 5.87, HBA 6, HBD 1, PSA 78.15, QED 0.23
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN(C)C)C(C)C
InChIKey: HCDCGGXJNMULQU-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 744.07, ALogP 4.9, HBA 8, HBD 4, PSA 132.47, QED 0.09
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCc1ccccn1)C(C)C
InChIKey: DELYTNJVWONZIF-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 765.05, ALogP 6.02, HBA 8, HBD 3, PSA 139.32, QED 0.12
Compound (SMILES): COc1cccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)c1
InChIKey: RPRAUIIYWXDNOR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 443.34, ALogP 5.41, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccs1
InChIKey: UKFQHKRZVDHZEX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.35, ALogP 5.47, HBA 3, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc(C)c3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: OCIIBGXRAWSERP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 609.7, ALogP 5.32, HBA 5, HBD 2, PSA 111.18, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc(C)c3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: WYPZADNCYPCBEP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.69, ALogP 5.12, HBA 5, HBD 2, PSA 103.34, QED 0.41
Compound (SMILES): COc1ccccc1N1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)cc2)C1=O
InChIKey: YNJHCNYGWCDCLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 437.49, ALogP 4.2, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): Cc1c(F)cccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIKey: MYLORHMOQIOMFF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.48, ALogP 4.79, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3F)C2)cc1
InChIKey: XIPWEBQITIJTCZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 425.46, ALogP 4.33, HBA 3, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCOCC1
InChIKey: HZHLNASPNLYDJK-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 784.01, ALogP 3.86, HBA 10, HBD 6, PSA 196.24, QED 0.12
Compound (SMILES): CNC(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: KYFGCOJIFAOPLH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.43, ALogP 2.59, HBA 6, HBD 5, PSA 160.19, QED 0.3
Compound (SMILES): CCCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)OC)cc2)CC1
InChIKey: XEPUWFHCXSBGLR-FLFQWRMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 399.92, ALogP 4.23, HBA 4, HBD 0, PSA 45.14, QED 0.43
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(/C(=N/c2ccccc2OC)N2CCN(CC)CC2)cc1
InChIKey: DUBXSCIWZMLHRU-SGEDCAFJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 450.63, ALogP 4.67, HBA 4, HBD 0, PSA 48.38, QED 0.41
Compound (SMILES): CCN1CCN(/C(=N\c2cccc(Br)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: RPGCUZZLYYRDRU-RWEWTDSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.44, ALogP 4.65, HBA 3, HBD 0, PSA 39.15, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCc3ccccc3)CC2)cc1
InChIKey: MFBRLBRAUDQILR-MJPNWULPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 536.64, ALogP 6.13, HBA 3, HBD 0, PSA 39.15, QED 0.26
Compound (SMILES): Cc1sc2nc(SCc3ccccc3)oc(=O)c2c1C
InChIKey: RXNVZSYCKFARRV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 303.41, ALogP 4.16, HBA 5, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CCSc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: KAMWWWFNGJUCBD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 241.34, ALogP 2.98, HBA 5, HBD 0, PSA 43.1, QED 0.76
Compound (SMILES): Cc1c(C=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIKey: UOKPIJWFKFLVMD-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.29, ALogP 2.8, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): COC(=O)c1[nH]c(C=O)c(C(=O)OC)c1C(C)C
InChIKey: VBRZFNBAUCSVRQ-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 253.25, ALogP 1.52, HBA 5, HBD 1, PSA 85.46, QED 0.65
Compound (SMILES): CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1CC
InChIKey: YSDNTJBORIAYFL-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 267.28, ALogP 1.74, HBA 5, HBD 1, PSA 85.46, QED 0.63
Compound (SMILES): CCOCC(=O)Cc1c(C=O)[nH]c(C(=O)OCC)c1CCC(=O)OCC
InChIKey: KJXOEZIAWHRBEJ-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.4, ALogP 1.65, HBA 7, HBD 1, PSA 111.76, QED 0.44
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2ccc(C#N)c2)cc1
InChIKey: ZYSRPFBMTIPALZ-SANMLTNESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 544.06, ALogP 5.65, HBA 6, HBD 2, PSA 112.94, QED 0.24
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2c(C)ccc2C)cc1
InChIKey: HDWBTKVMAIUHRH-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 547.1, ALogP 6.4, HBA 5, HBD 2, PSA 89.15, QED 0.22
Compound (SMILES): CCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: LWYWJYRQGCBYQM-RWEWTDSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 426.99, ALogP 4.54, HBA 3, HBD 0, PSA 39.15, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c(C=O)c(C)c1C
InChIKey: JOTQAIVFNWNMHR-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 195.22, ALogP 1.62, HBA 3, HBD 1, PSA 59.16, QED 0.59
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cnc2ccccc2n1
InChIKey: LYQFSCINIZRVRK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 465.35, ALogP 5.35, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C)cc1
InChIKey: GKSXDFYDFXSKQV-SANMLTNESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.07, ALogP 6.09, HBA 5, HBD 2, PSA 89.15, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C[C@@H](N1CCN(c3cccc4c3OCCO4)CC1)[C@@H]2O
InChIKey: GMBUBVLUQFAQMU-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 382.46, ALogP 2.25, HBA 6, HBD 1, PSA 54.4, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LZMYCVJZKQEEQL-PNOGMODKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.06, ALogP 5.72, HBA 3, HBD 0, PSA 39.15, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UNVBWOKBSBOLIZ-BFYITVNDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 522.62, ALogP 6.08, HBA 3, HBD 0, PSA 39.15, QED 0.28
Compound (SMILES): CCN1CCN(/C(=N\c2ccccc2F)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: ZPQRVMICYXVLOQ-RWEWTDSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 410.54, ALogP 4.02, HBA 3, HBD 0, PSA 39.15, QED 0.53
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccnc1
InChIKey: PSEYYXAAEVTFBP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.31, ALogP 4.8, HBA 3, HBD 2, PSA 62.22, QED 0.61
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(O)CCl)C1CCC2=O
InChIKey: KCWRWKGGJCNOJN-SMJWDEPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of binding to human Placental Cytochrome P450 19A1
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 350.89, ALogP 3.67, HBA 3, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)[C@H]5CC[C@]43C5)C1CCC2=O
InChIKey: DNMLJXFJYBCOPD-ADNJVOOBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of binding to human Placental Cytochrome P450 19A1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.43, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(N)=O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: AHGDYLUQZBUCBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.4, ALogP 2.33, HBA 6, HBD 5, PSA 174.18, QED 0.31
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2cccnc21
InChIKey: RVHSEJPAUOEVKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.3, ALogP 2.8, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CCn1c(/C=C/C=C/N2CCCC2)[n+](CC)c2nc3ccccc3nc21
InChIKey: XIUFTFBBLRKDDJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.47, ALogP 3.53, HBA 4, HBD 0, PSA 37.83, QED 0.52
Compound (SMILES): CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
InChIKey: GGXKWVWZWMLJEH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.34, ALogP 0.54, HBA 9, HBD 1, PSA 122.22, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(CCc3cccs3)CC2)cc1
InChIKey: OWKANIJRHGBPCD-OHYPFYFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 474.67, ALogP 5.17, HBA 4, HBD 0, PSA 39.15, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(Cl)ccc1O
InChIKey: AJSKEIYPIXTFDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.74, ALogP 3.62, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: SHDCLKPYVMBGAS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 482.21, ALogP 6.71, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(Cl)c1Cl
InChIKey: KBNNPXYGOKKTQE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.21, ALogP 6.71, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CCCOc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: VGEBRMFVWWHQOR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 265.33, ALogP 2.92, HBA 5, HBD 0, PSA 52.33, QED 0.86
Compound (SMILES): CC(C)COc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: YBYXQZXKFJGUMQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 279.36, ALogP 3.16, HBA 5, HBD 0, PSA 52.33, QED 0.87
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2ccc(C(=O)OCC)c2C)cc1
InChIKey: ANTFJULGFXKHGK-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 605.14, ALogP 6.26, HBA 7, HBD 2, PSA 115.45, QED 0.16
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2ccc(C(=O)OCC)c2C)cc1
InChIKey: DLNAUNMVOJVTKL-LJAQVGFWSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 619.16, ALogP 6.35, HBA 8, HBD 1, PSA 104.45, QED 0.17
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCn1ccnc1)C(C)C
InChIKey: XWSBOUOBYONKBH-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 768.05, ALogP 5.67, HBA 9, HBD 3, PSA 144.25, QED 0.09
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N(C)CCCN(C)C)C(C)C
InChIKey: GAWOKIFOPPOCJK-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 759.09, ALogP 5.67, HBA 8, HBD 2, PSA 120.88, QED 0.13
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+](C)(C)[O-])C(C)C
InChIKey: NLBHKBLYIITFAY-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 761.06, ALogP 5.34, HBA 8, HBD 3, PSA 149.49, QED 0.06
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN(C)C)C(C)C
InChIKey: FKGBRWKDSBETMV-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 745.06, ALogP 5.33, HBA 8, HBD 3, PSA 129.67, QED 0.1
Compound (SMILES): O[C@@H]1c2ccccc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: BFXGASGIXHYIDV-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 352.43, ALogP 2.24, HBA 5, HBD 1, PSA 45.17, QED 0.9
Compound (SMILES): COc1ccc2c(c1)C[C@@H](N1CCN(c3cccc4c3OCCO4)CC1)[C@H]2O
InChIKey: GMBUBVLUQFAQMU-CTNGQTDRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 382.46, ALogP 2.25, HBA 6, HBD 1, PSA 54.4, QED 0.88
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(F)(F)F)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: KZMJCQZBMNVBKC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.38, ALogP 4.25, HBA 5, HBD 4, PSA 131.09, QED 0.35
Compound (SMILES): c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: QJPPEMXOOWNICQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 336.44, ALogP 2.75, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): CCNc1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C
InChIKey: FAAIIAUSFGLRLR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of binding of 70 pM [125I]-Try0-o-Corticotropin-releasing Factor (CFR) to Corticotropin releasing hormone receptor 1 in Rat brain membrane
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.43, ALogP 4.39, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): C[C@H](Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1)C(C)(C)O
InChIKey: ZFUXYBWWXNLJPZ-NSHDSACASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.42, ALogP 3.71, HBA 5, HBD 1, PSA 76.49, QED 0.82
Compound (SMILES): CCCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIKey: IZDKWWJWMFHPAE-HVNZXBJASA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity in CHO-hFSHR cell-based cAMP accumulation assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 563.78, ALogP 6.68, HBA 4, HBD 0, PSA 70.16, QED 0.23
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccccc2o1)C(=O)Nc1ccc(F)cc1F
InChIKey: UJRLGFDMBOUNIN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.61, ALogP 7.48, HBA 4, HBD 1, PSA 58.37, QED 0.21
Compound (SMILES): CCCCCCCN(CCCCCSc1ncc[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: NUSFKKQZDUTBOY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.59, ALogP 6.45, HBA 3, HBD 2, PSA 61.02, QED 0.26
Compound (SMILES): CN(CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1
InChIKey: ODSKHBXLHLMOTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.61, ALogP 4.43, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): CCN(C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)C(C)(C)C
InChIKey: BXFVXTTVMJRTHA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 616.87, ALogP 7.24, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIKey: URSAJEGPNLHYLR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 666.88, ALogP 11.25, HBA 4, HBD 1, PSA 50.16, QED 0.08
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: XSKHBVUTYWENGE-VPJFHMJASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity against [3H]- Cl-DPDPE labeled Opioid receptor delta 1 in guinea-pig brain homogenate.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(c1O)CCCC2
InChIKey: CJHNKXWKTUGMGF-LFIBNONCSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.35, ALogP 3.76, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CCCCCCCN(CCCCCSc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1F
InChIKey: HJYLJHRLKSUWNJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 515.67, ALogP 7.52, HBA 4, HBD 2, PSA 73.91, QED 0.16
Compound (SMILES): C[C@]1(O)CCC[C@H]1Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: DSBGPMMJJYTHSP-AEFFLSMTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.43, ALogP 3.85, HBA 5, HBD 1, PSA 76.49, QED 0.82
Compound (SMILES): CCC(O)(CC)[C@H](C)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: FTOCEOATMKZMBD-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.48, ALogP 4.49, HBA 5, HBD 1, PSA 76.49, QED 0.7
Compound (SMILES): CCOC(=O)Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: XQIMHUUUPIDZHW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.78, ALogP 6.08, HBA 5, HBD 3, PSA 100.29, QED 0.12