lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc2ccccc2c(=O)o1
InChIKey: FQCFBORFTMFRAE-HNNXBMFYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 340.34, ALogP 2.09, HBA 7, HBD 2, PSA 101.66, QED 0.69
Compound (SMILES): CN(C)C1CCN(CCc2c(-c3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: VSOXBFLRBLXMFH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 433.45, ALogP 6.44, HBA 3, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIKey: CMSFKMOGRSBIOR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 588.59, ALogP 2.64, HBA 7, HBD 3, PSA 137.31, QED 0.25
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PCHYMTHJLQQDLT-ACNFANBVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): CCC(C)Nc1nc2ccccc2c(=O)o1
InChIKey: VXENMBJTJLSOFB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 218.26, ALogP 2.4, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1Cc2ccccc2C1
InChIKey: SRBOGQFXAATBGY-JSXFGMRASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 865.35, ALogP 4.7, HBA 9, HBD 3, PSA 185.12, QED 0.1
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1
InChIKey: UVWQDIOAAZKQMN-YTMVLYRLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 643.73, ALogP 4.23, HBA 7, HBD 2, PSA 131.11, QED 0.22
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: MVTUYOJHINYPHS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 551.59, ALogP 4.14, HBA 6, HBD 2, PSA 114.77, QED 0.4
Compound (SMILES): O=C1Nc2c(COc3ccccc3O)ccnc2N(C2CC2)c2ncccc21
InChIKey: VWHVOQANFNSYFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 374.4, ALogP 3.63, HBA 6, HBD 2, PSA 87.58, QED 0.73
Compound (SMILES): Cc1ccc(OCc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)cc1
InChIKey: PWNAGMZXXALXRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 372.43, ALogP 4.23, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): CCCCc1ncn(Cc2ccc(C(=O)O)cc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: QDEPHLBJBBXYHQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 496.56, ALogP 5.29, HBA 5, HBD 2, PSA 109.49, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3c(=O)n(CC4CC4)c(=O)n(CC4CC4)c3[nH]2)cc1
InChIKey: RTXKFCUSZPJMRA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 445.5, ALogP 1.52, HBA 8, HBD 2, PSA 128.08, QED 0.54
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O
InChIKey: GFBCCYAUTYOZMC-GNFDWLABSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Binding affinity against Inositol 1,4,5-trisphosphate receptor on bovine adrenal cortex microsomes.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.09, ALogP -2.45, HBA 8, HBD 8, PSA 240.74, QED 0.21
Compound (SMILES): N[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: PKGGDGUSXBIFHM-UZAAGFTCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Binding affinity against Inositol 1,4,5-trisphosphate receptor on bovine adrenal cortex microsomes.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.11, ALogP -3.52, HBA 9, HBD 9, PSA 266.76, QED 0.19
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3nccs3)nc21
InChIKey: HAWCNQNUMCUJBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.41, ALogP 3.35, HBA 6, HBD 0, PSA 62.22, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cncs3)nc21
InChIKey: JFVMTILABAYJGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.41, ALogP 3.35, HBA 6, HBD 0, PSA 62.22, QED 0.72
Compound (SMILES): CN(C)c1ccc(CNc2nc3ccccc3c(=O)o2)cc1
InChIKey: KVYINVBMRDJLJW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.34, ALogP 2.87, HBA 5, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): COc1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(OC)c1
InChIKey: DCAGUAUHSOJEOX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.59, ALogP 5.52, HBA 4, HBD 0, PSA 30.93, QED 0.46
Compound (SMILES): Cc1ccccc1CNc1nc2ccccc2c(=O)o1
InChIKey: SIHSIMGGBRDLNM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 3.11, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CC(C)NC(=O)[C@H](CC(N)=O)Nc1nc2ccccc2c(=O)o1
InChIKey: BNGJBFVNGFAANU-NSHDSACASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 318.33, ALogP 0.37, HBA 6, HBD 3, PSA 127.32, QED 0.71
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)Nc1nc2ccccc2c(=O)o1
InChIKey: LJANPIHEHSYUMS-AWEZNQCLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.32, ALogP 1.7, HBA 5, HBD 2, PSA 98.22, QED 0.75
Compound (SMILES): CN(C)C1CCN(CCc2c(C(O)c3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: VQDQYRCYSZGICA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 463.47, ALogP 5.86, HBA 4, HBD 1, PSA 26.71, QED 0.5
Compound (SMILES): COc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: ZMPIAJWCWPGMEU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.56, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): CCC(CC)Nc1nc2cccc(C)c2c(=O)o1
InChIKey: GVTLCXMWWCKODF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 246.31, ALogP 3.1, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1cccc2nc(NCC(C)(C)C)oc(=O)c12
InChIKey: QEJHOTRMDCDNLB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 246.31, ALogP 2.95, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCC(C)(C)Nc1nc2ccccc2c(=O)o1
InChIKey: FLCRWLABOUVABE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 232.28, ALogP 2.79, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCOC(=O)CNc1nc2ccccc2c(=O)o1
InChIKey: BMOUPDUSFIUUHE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 248.24, ALogP 1.16, HBA 6, HBD 1, PSA 81.43, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: QMEPUSMYDLGAOV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 585.74, ALogP 7.44, HBA 5, HBD 0, PSA 45.14, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: SPQUMXVYBSRSIK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.57, ALogP 3.31, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): Oc1ccc2c(c1)C=C(c1ccccc1)C21Cc2ccccc2C1
InChIKey: ZPIBELVDCNBEAY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Human Estrogen receptor-alpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.4, ALogP 4.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
InChIKey: POOIGJPESWBTGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.59, ALogP 5.9, HBA 3, HBD 1, PSA 31.5, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3c(c(=O)n(CC4CC4)c(=O)n3CC3CC3)n2C)cc1
InChIKey: KFILIZJPOZRYFA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 459.53, ALogP 1.53, HBA 9, HBD 1, PSA 117.22, QED 0.55
Compound (SMILES): Nc1nccc2c1ncn2C1CC(CSCCC(N)C(=O)O)C(O)C1O
InChIKey: DRIFGHAYWHEOKO-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition constant was evaluated against PNMT
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 381.46, ALogP -0.17, HBA 9, HBD 5, PSA 160.51, QED 0.41
Compound (SMILES): CCCCc1nc(C)n(Cc2occc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WWQQLYKZONSZCD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 524.58, ALogP 4.67, HBA 8, HBD 2, PSA 139.79, QED 0.27
Compound (SMILES): CCCCc1nc(C)n(Cc2sccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YLEBPLPGLHMFBO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 540.65, ALogP 5.14, HBA 8, HBD 2, PSA 126.65, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
InChIKey: BHUZLJOUHMBZQY-YXQOSMAKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 721.88, ALogP 8.62, HBA 9, HBD 4, PSA 143.15, QED 0.03
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-KUAXMQRVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): Fc1ccc(F)c(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: PKFHCOCRXHWTGR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 419.51, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): Fc1cc(F)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: HBEGTMOMACFCHB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.51, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): Cc1cccc2nc(NC3CCCC3)oc(=O)c12
InChIKey: JXEKABDPWFPBMM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 244.29, ALogP 2.85, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CC(C)COC(=O)N(C)c1nc2ccccc2c(=O)o1
InChIKey: HTVAQWWUWWYKIY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 276.29, ALogP 2.42, HBA 5, HBD 0, PSA 72.64, QED 0.86
Compound (SMILES): Cn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: OWVIGDPBXAJOAS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.34, ALogP 0.3, HBA 7, HBD 1, PSA 87.84, QED 0.88
Compound (SMILES): C=CC(N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIKey: DPOJZWVZQQBQNH-XJIUDMAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral cortical synaptic membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 272.39, ALogP 2.33, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1C(C)N
InChIKey: JZWQQSJMOZMVFS-TUJLOAKASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral cortical synaptic membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: JYFJUOGHGPLWFO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 568.67, ALogP 4.97, HBA 8, HBD 0, PSA 74.68, QED 0.3
Compound (SMILES): CCCCCCC[S+]([O-])c1ccccc1OC(C)=O
InChIKey: QZSZKXSUVKTXKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 282.4, ALogP 3.69, HBA 3, HBD 0, PSA 49.36, QED 0.32
Compound (SMILES): CC(=O)Oc1ccccc1SC1CCCCCC1
InChIKey: OZQNSXYHTSCAGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 264.39, ALogP 4.43, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(=O)Oc1ccccc1SC1CCCCC1
InChIKey: XOKJQJFXMVCDCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 250.36, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC1=C(c2ccc(O)cc2)C2(Cc3ccccc3C2)c2ccc(O)cc21
InChIKey: HXXGIDLDLCJJDB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Human Estrogen receptor-alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.42, ALogP 5.08, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): O=C1Nc2c(Cn3cccn3)ccnc2N(C2CC2)c2ncccc21
InChIKey: OCKPHSVWPFLJOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.37, ALogP 2.59, HBA 6, HBD 1, PSA 75.94, QED 0.8
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(COCc3ccccc3)cc(O)nc21
InChIKey: WRJFIKUTCXERPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.42, ALogP 3.62, HBA 6, HBD 2, PSA 87.58, QED 0.71
Compound (SMILES): CN(C)C1CCN(CCc2c(/C=C/c3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: MOIDQEZYJUNWCN-CSKARUKUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 459.49, ALogP 6.95, HBA 3, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): N#CCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: GVLALNSXEOYSKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 303.37, ALogP 3.7, HBA 5, HBD 0, PSA 67.39, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1\CC1COP(=O)(O)P(=O)(O)P(=O)(O)O
InChIKey: LKLMGCFUHMAWCU-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase wild-type (RT wt)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 425.17, ALogP 0.75, HBA 9, HBD 5, PSA 210.98, QED 0.41
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O
InChIKey: MMWCIQZXVOZEGG-WFCWIPFCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Binding affinity against Inositol 1,4,5-trisphosphate receptor on bovine adrenal cortex microsomes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-n3cccc3)nc21
InChIKey: OYXYUHYMXKMISB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.37, ALogP 3.02, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(N3CCSCC3)nc21
InChIKey: AGENJFMITVLRBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.47, ALogP 3.06, HBA 6, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCOCC3)nc21
InChIKey: FMWNAIUESNDFAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.4, ALogP 2.06, HBA 6, HBD 0, PSA 61.8, QED 0.83
Compound (SMILES): CCCCCCCCCSc1ccccc1OC(C)=O
InChIKey: PXUDWUNREQRFJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 294.46, ALogP 5.45, HBA 3, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(CSCCC(N)C(=O)O)C(O)C1O
InChIKey: MZBVTOOFTWJQRK-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P50135
Assay: Inhibition constant was evaluated against Histamine N-methyl-transferase
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 382.45, ALogP -0.77, HBA 10, HBD 5, PSA 173.4, QED 0.38
Compound (SMILES): CP(=O)(O)CC[C@H](N)C(=O)O
InChIKey: IAJOBQBIJHVGMQ-BYPYZUCNSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Oryza sativa
UniProt: Q01HZ7
Assay: Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase assessed as inhibition of glutamine synthesis from glutamic acid after 15 min by biosynthetic assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 181.13, ALogP -0.31, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CC(=O)Oc1ccccc1SCCc1ccccc1
InChIKey: PGPOELKNWKGBFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.37, ALogP 3.95, HBA 3, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): Cc1cccc(COc2ccc(-c3nnn(CCO)n3)cc2)c1
InChIKey: HJMZKALPKZHWES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.36, ALogP 2.22, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): N#CCCn1nnc(-c2ccncc2)n1
InChIKey: YLXCJDJCYKXGDM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.21, ALogP 0.65, HBA 6, HBD 0, PSA 80.28, QED 0.73
Compound (SMILES): N#CCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: YPVWYSAPKXCQGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 289.34, ALogP 3.31, HBA 5, HBD 0, PSA 67.39, QED 0.68
Compound (SMILES): N#CCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: UTDIGEWPBBDFMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 275.31, ALogP 2.92, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VNYMBUMHKREEFE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 526.58, ALogP 4.46, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): CCCCc1nc(C)n(Cc2sccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XPZSHWMPROTPDC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 516.62, ALogP 5.66, HBA 6, HBD 2, PSA 109.49, QED 0.28
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C=O)cc(OC)nc21
InChIKey: HIKOPTDSAVXYGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 298.3, ALogP 2.02, HBA 6, HBD 1, PSA 84.42, QED 0.87
Compound (SMILES): CCCCc1nc(C)n(Cc2ccccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JPGOWFOPWGJJCZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 510.59, ALogP 5.6, HBA 5, HBD 2, PSA 109.49, QED 0.29
Compound (SMILES): CCCCc1ncn(Cc2ccccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NEBXGWWOHIZFQL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 496.56, ALogP 5.29, HBA 5, HBD 2, PSA 109.49, QED 0.31
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCCCC3)nc21
InChIKey: VETMMEPOTXAQPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.43, ALogP 3.21, HBA 5, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): CS(=N)(=O)CC[C@H](N)C(=O)O
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 180.23, ALogP -0.54, HBA 4, HBD 3, PSA 104.24, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: IYHKQABMQSZQIQ-VUUJKMBOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 548.68, ALogP 6.16, HBA 6, HBD 0, PSA 68.93, QED 0.35
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCCCI
InChIKey: AUPRUOFANHNPGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.28, ALogP 4.7, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CNC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
InChIKey: DCGSNFHTNRDXFG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 566.69, ALogP 5.14, HBA 6, HBD 1, PSA 74.24, QED 0.32
Compound (SMILES): CCCCc1nc(C)n(Cc2ccccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZGAFRHMPMVKTNA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity towards Angiotensin II type 2 receptor in bovine cerebellar cortical membranes; Inactive
Measurement: Ki > 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 534.62, ALogP 5.08, HBA 7, HBD 2, PSA 126.65, QED 0.26
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3F)CC2)C(=O)N1
InChIKey: GDBMQKGUAQWBLZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 599.61, ALogP 3.9, HBA 7, HBD 2, PSA 124, QED 0.33
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: URLVCROWVOSNPT-HJPPHTJLSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 606.93, ALogP 8.89, HBA 6, HBD 2, PSA 85.22, QED 0.08
Compound (SMILES): COc1ccc(-c2nnn(CCC#N)n2)cc1
InChIKey: BIENRSWPGQHFEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 229.24, ALogP 1.26, HBA 6, HBD 0, PSA 76.62, QED 0.79
Compound (SMILES): N#CCCn1nnc(-c2ccccc2)n1
InChIKey: UOMGIELJQUNAPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 199.22, ALogP 1.25, HBA 5, HBD 0, PSA 67.39, QED 0.75
Compound (SMILES): CCSc1nc2c(C)cccc2c(=O)o1
InChIKey: STKILMNMCPYBKK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 221.28, ALogP 2.61, HBA 4, HBD 0, PSA 43.1, QED 0.73
Compound (SMILES): CCSc1nc2cc(CC)ccc2c(=O)o1
InChIKey: DUXOZKKJEKUBAV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 235.31, ALogP 2.86, HBA 4, HBD 0, PSA 43.1, QED 0.77
Compound (SMILES): Cc1cccc2c(=O)oc(NC(C)C)nc12
InChIKey: HHMMGNGPTWAFBB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 218.26, ALogP 2.32, HBA 4, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: FNAHUZTWOVOCTL-XSSYPUMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 299.37, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Cc1ccc2c(=O)oc(NC(C)C)nc2c1C
InChIKey: INWCZSYBMCFSSY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 232.28, ALogP 2.63, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): CCCNC(=O)Nc1ccc2c(=O)oc(NC(C)C)nc2c1
InChIKey: HYGSJZQTBGQOCB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 304.35, ALogP 2.54, HBA 5, HBD 3, PSA 96.26, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: KTTHVCJSRNMDJY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 595.57, ALogP 4.42, HBA 6, HBD 2, PSA 94.22, QED 0.28
Compound (SMILES): COc1cc(C(O)c2cnc(N)nc2N)cc(OC)c1OC
InChIKey: ZQRSRBQVQNNQKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.32, ALogP 0.75, HBA 8, HBD 3, PSA 125.74, QED 0.74
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C(N)CC(C)C
InChIKey: PKVULJMRMQYWOT-LVLJQFTKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral cortical synaptic membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.46, ALogP 3.19, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)CN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: IYHKQABMQSZQIQ-VWRCBCJMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.68, ALogP 6.16, HBA 6, HBD 0, PSA 68.93, QED 0.35
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C3OCCCO3)cc(OC)nc21
InChIKey: MZRQUCWCSIOHPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.38, ALogP 2.64, HBA 7, HBD 1, PSA 85.81, QED 0.9
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(COc3ccccc3)cc(-c3cccc(OC)c3)nc21
InChIKey: TYDVPCBPUZHUSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 452.51, ALogP 5.45, HBA 6, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): Cc1cccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)c1
InChIKey: DUWPWDCTFJCOJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.14, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): CCCCCC(CCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)OC(C)=O
InChIKey: NZHKXAMABVRCCW-FVTLWSSBSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 749.04, ALogP 9.57, HBA 10, HBD 0, PSA 123.66, QED 0.04
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
InChIKey: JXDBPRQKWGFDFQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 581.62, ALogP 3.76, HBA 7, HBD 2, PSA 124, QED 0.34
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-VRJYPAKCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): C[Si](C)(C)CCOC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: XMDVFPVALIMTTG-PVVDWXEZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 680.88
Compound (SMILES): CCc1cccc2c(=O)oc(NC(C)C)nc12
InChIKey: MNIVYGCGMDAMJD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 232.28, ALogP 2.57, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: WWBQKABSNQOYBU-YTUOZMILSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 620.91, ALogP 8.07, HBA 7, HBD 2, PSA 102.29, QED 0.08
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: YVZIPERWMPDEIZ-FIWQLPPOSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 594.87, ALogP 7.08, HBA 7, HBD 3, PSA 105.45, QED 0.09
Compound (SMILES): CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OC(C)=O)OC(C)=O)O2)O1
InChIKey: XSROKWVIBRHQHL-GSSHLXOESA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 749.04, ALogP 9.57, HBA 10, HBD 0, PSA 123.66, QED 0.04
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
InChIKey: QJBIOEMCLRCGAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.78, ALogP 2.56, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2c(=O)oc(NC(C)C)nc2c1
InChIKey: LFVKDSCBYJRJMP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 275.35, ALogP 2.85, HBA 5, HBD 1, PSA 58.37, QED 0.91
Compound (SMILES): COc1cc(C(C)c2cnc(N)nc2N)cc(OC)c1OC
InChIKey: XTYBLHRJSJHVJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): C/C=C(\c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N
InChIKey: INKUWRYTZMLPQI-BJMVGYQFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.36, ALogP 2.12, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): CCCS(=O)(=O)c1c(SC)nc2ccccn2c1=N
InChIKey: BSJQDVZDDBZBJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.41, ALogP 1.72, HBA 6, HBD 1, PSA 75.29, QED 0.69
Compound (SMILES): CSc1nc2c3ccccc3ccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: FOEVVIXJKXZIBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.48, ALogP 3.52, HBA 6, HBD 1, PSA 75.29, QED 0.33
Compound (SMILES): COc1cccc2c1CCN2Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: JDXBLGTZYYEWKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate Reductase of Pneumocystis carinii.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 336.4, ALogP 2.07, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCN2Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: HPIFEYOJUAALDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate Reductase of Pneumocystis carinii.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.4, ALogP 2.07, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): Cc1cc(Cl)nc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: QAVCQCQQTYJKSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.75, ALogP 3.3, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(F)nc21
InChIKey: UPRAQJJHHIYMOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 272.28, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(COCc3ccccc3)cc(OC)nc21
InChIKey: QYRLJXBYEAJCNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 390.44, ALogP 3.93, HBA 6, HBD 1, PSA 76.58, QED 0.69
Compound (SMILES): CCCCOCCSc1ccccc1OC(C)=O
InChIKey: BDMVMSIBZHEYKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 268.38, ALogP 3.52, HBA 4, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCCO
InChIKey: PFUABRBCBHRVAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.35, ALogP 2.87, HBA 4, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): Cc1ccccc1COc1ccc(-c2nnn(CCC#N)n2)cc1
InChIKey: SOZREISBPZPITQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.14, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: FWRQMAVAOSMPTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.34, ALogP 2.83, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): CCCCNc1nc2cc(N)ccc2c(=O)o1
InChIKey: SQINYRJYMDMJFB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 233.27, ALogP 1.98, HBA 5, HBD 2, PSA 81.15, QED 0.62
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
InChIKey: PGWWSFHSBLBNGD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 550.61, ALogP 3.84, HBA 5, HBD 3, PSA 131.56, QED 0.43
Compound (SMILES): O=c1oc(SCc2ccccc2)nc2ccccc12
InChIKey: QWDGCBFRGUIGKD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.32, ALogP 3.48, HBA 4, HBD 0, PSA 43.1, QED 0.68