lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(SC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1
InChIKey: JZFOEBZUSWFYSE-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 627.83, ALogP 3.56, HBA 7, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): Cn1nnnc1SC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: LRPLMBCLVHSVQG-RJGXRXQPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 603.77, ALogP 1.08, HBA 10, HBD 4, PSA 168.2, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccc(C(F)(F)F)cc1)NS(C)(=O)=O
InChIKey: OGBJBZVZMBRXKU-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 665.8, ALogP 4.57, HBA 6, HBD 4, PSA 124.6, QED 0.2
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC=O)c1=O)C(=O)C(F)(F)F
InChIKey: YBEHUPABZXNTEU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 430.41, ALogP 1.81, HBA 7, HBD 2, PSA 110.16, QED 0.62
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc4ccccc34)[nH]c2n(C)c1=O
InChIKey: JPAGOPFAMIBUIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.32, ALogP 1.78, HBA 5, HBD 1, PSA 72.68, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccccn1)NS(C)(=O)=O
InChIKey: RKGLEZQAQGIHHP-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 630.79, ALogP 1.63, HBA 8, HBD 4, PSA 171.63, QED 0.22
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(=O)(=O)C2CCCCC2)c1=O)C(=O)C(F)(F)F
InChIKey: QBGJUUQENCBSBC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 560.57, ALogP 3.4, HBA 7, HBD 2, PSA 127.23, QED 0.45
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(N(C)C)cc3)[nH]c2n(CC)c1=O
InChIKey: XACOMWJOMNPJCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 327.39, ALogP 1.66, HBA 6, HBD 1, PSA 75.92, QED 0.79
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccnc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: BRTWNDKWSTYBKB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 531.49, ALogP 3.33, HBA 8, HBD 2, PSA 132.28, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: LJCVRBFCQSLMJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.32, ALogP 0.64, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): Cn1nnnc1[S+]([O-])C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: LOWFRBZPNDCWOJ-VLZKXQBKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 619.77, ALogP 0.09, HBA 10, HBD 4, PSA 191.26, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1ccc(C(F)(F)F)cc1)NS(C)(=O)=O
InChIKey: NPLFNBJIFTVVCM-JPWYNOASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 681.8, ALogP 3.59, HBA 6, HBD 4, PSA 147.66, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccn1)NS(C)(=O)=O
InChIKey: PYGQGWQNWPDXOO-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 598.79, ALogP 2.95, HBA 7, HBD 4, PSA 137.49, QED 0.22
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2C1
InChIKey: ZXXWEZYYAYQNEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 384.52, ALogP 3.32, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCCN(CCC)CC1COc2cccc(OC)c2C1
InChIKey: BMXRASUARGEUDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 277.41, ALogP 3.37, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 276.75, ALogP 1.74, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC
InChIKey: XEXJIIOIDAVATL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 431.92, ALogP 3.32, HBA 6, HBD 3, PSA 88.63, QED 0.4
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2Cl)cc1OC
InChIKey: MMKNLRVPXCJHQL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.05, ALogP 5.05, HBA 7, HBD 3, PSA 88.63, QED 0.23
Compound (SMILES): CCOCCOCCN(CCCCCSc1nc(-c2ccc(SC)cc2)c(-c2ccc(SC)cc2)[nH]1)C(=O)NC(C)C
InChIKey: JCLQELKEZQYVSJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 630.95, ALogP 7.92, HBA 7, HBD 2, PSA 79.48, QED 0.1
Compound (SMILES): COc1ccc(-c2nc(SCCCOCCN(CCOCCO)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: CBGAKXALIFHFDJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 586.76, ALogP 4.69, HBA 8, HBD 3, PSA 118.17, QED 0.15
Compound (SMILES): COCCOCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C
InChIKey: PISMZILCKMMMEZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.78, ALogP 6.11, HBA 7, HBD 2, PSA 97.94, QED 0.14
Compound (SMILES): CNc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: LIRGOEPJYUZGAZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.39, ALogP 2.36, HBA 6, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
InChIKey: BLJRIMJGRPQVNF-JTQLQIEISA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1cccc2ccccc12)NS(C)(=O)=O
InChIKey: IMYRTZBIRLSPFG-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 679.86, ALogP 3.39, HBA 7, HBD 4, PSA 158.74, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccccc1)NS(C)(=O)=O
InChIKey: NEKDVGHEQOYJKM-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 629.8, ALogP 2.24, HBA 7, HBD 4, PSA 158.74, QED 0.23
Compound (SMILES): CN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN(CCN1CCOCC1)C(=O)Nc1ccc(F)cc1F
InChIKey: JDCWWINOFGMBJY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 620.77, ALogP 5.91, HBA 6, HBD 2, PSA 76.73, QED 0.18
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3O)[nH]c2n(C)c1=O
InChIKey: AQYLAPWVIRRDFG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): COc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: WRSBUPSNCRSOAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 286.29, ALogP 0.64, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3[N+](=O)[O-])[nH]c2n(C)c1=O
InChIKey: KNYQVLUUOXITIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.26, ALogP 0.54, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CCN(CC)CCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIKey: VOQCKBYOYJSLMN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 521.78, ALogP 6.77, HBA 4, HBD 2, PSA 64.26, QED 0.17
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F
InChIKey: ORWPDZKBBMJFTA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 492.38, ALogP 2.68, HBA 6, HBD 2, PSA 110.16, QED 0.58
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition constant against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F
InChIKey: FQHDDGKLQWGBMI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 528.43, ALogP 3.35, HBA 8, HBD 2, PSA 119.39, QED 0.51
Compound (SMILES): CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O
InChIKey: LVSWNSHUTPWCNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding 
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 284.32, ALogP 1.59, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(Cl)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: BWJZDTRRFNOXNA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 564.95, ALogP 4.58, HBA 7, HBD 2, PSA 119.39, QED 0.39
Compound (SMILES): COC(=O)Nc1cnc(-c2cccs2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: SOIWGUHCBULGNO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.43, ALogP 2.42, HBA 8, HBD 2, PSA 119.39, QED 0.66
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: NYZPUCRKHRLWBT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 545.52, ALogP 3.51, HBA 8, HBD 3, PSA 145.41, QED 0.35
Compound (SMILES): CCCCCCCN(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: VNKSKEFWZZAVHU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 605.8, ALogP 8.55, HBA 4, HBD 2, PSA 64.26, QED 0.1
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: LPADDMYZAKVZBR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 665.81, ALogP 7.17, HBA 7, HBD 2, PSA 91.95, QED 0.1
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(N)cc3N)[nH]c2n(CCC)c1=O
InChIKey: DKUGQQPPPJNXNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 342.4, ALogP 1.54, HBA 7, HBD 3, PSA 124.72, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O
InChIKey: SENJBFBVCXOUFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 361.83, ALogP 2.61, HBA 6, HBD 2, PSA 98.7, QED 0.68
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2n(C)c1=O
InChIKey: WRSLFYKLMCIMDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.15, ALogP 1.93, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1OC
InChIKey: VIFIHMAHYFKXSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 316.32, ALogP 0.64, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(N)=O)c[nH]3)cc2)cc1OC
InChIKey: YVKCFYLIBBWRFL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.5, ALogP 1.76, HBA 7, HBD 4, PSA 131.72, QED 0.32
Compound (SMILES): O=C(O)COc1cccc2c1CCCC2CCCOC(c1ccccc1)c1ccccc1
InChIKey: DHPQOFXEJNOGOC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for prostacyclin (PGI-2) binding by displacement of [3H]iloprost from human platelets using conventional ligand binding assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 430.54, ALogP 6.16, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccc(F)cc1)NS(C)(=O)=O
InChIKey: BEPIELKYWZFGIL-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 615.79, ALogP 3.7, HBA 6, HBD 4, PSA 124.6, QED 0.22
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc4ccccc4c3)[nH]c2n(C)c1=O
InChIKey: CYJBMSTXLBXFAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 306.32, ALogP 1.78, HBA 5, HBD 1, PSA 72.68, QED 0.58
Compound (SMILES): C=CCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CC=C)c1=O
InChIKey: LEYUNGYTDRALAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 357.8, ALogP 2.16, HBA 6, HBD 2, PSA 98.7, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: BHXHUZIFTUJOOO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 598.5, ALogP 4.95, HBA 7, HBD 2, PSA 119.39, QED 0.34
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: UWSVAGUSMAEUKO-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 824.94, ALogP 7.33, HBA 7, HBD 6, PSA 179.57, QED 0.07
Compound (SMILES): CC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: DWFBAIALVWQHRX-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 700.8, ALogP 5.66, HBA 7, HBD 6, PSA 179.57, QED 0.11
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCOCCO)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: QVDOTLOSMDCAJD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 640.75, ALogP 6.84, HBA 7, HBD 3, PSA 108.94, QED 0.09
Compound (SMILES): O=C(O)COc1cccc2c1CCC(CCCOC(c1ccccc1)c1ccccc1)C2
InChIKey: SZCIIKUEIKXODL-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for prostacyclin (PGI-2) binding by displacement of [3H]iloprost from human platelets using conventional ligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.54, ALogP 5.84, HBA 3, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc([N+](=O)[O-])cc3N)[nH]c2n(C)c1=O
InChIKey: ICGTYVBXXUETOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 316.28, ALogP 0.12, HBA 8, HBD 2, PSA 141.84, QED 0.39
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(O)c3)[nH]c2n(C)c1=O
InChIKey: UZPPSCQEEUUJSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): COc1cccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: UVXROFHNHSQBQI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 286.29, ALogP 0.64, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): CCOc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: JDOMLHRHLKIGPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 300.32, ALogP 1.03, HBA 6, HBD 1, PSA 81.91, QED 0.78
Compound (SMILES): CCCN1CCN(Cc2ccccc2)CC12COc1cccc(OC)c1C2
InChIKey: WXEAKHMDZXZNIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.51, ALogP 3.6, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: VPHSVCWZXWNVFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 286.29, ALogP 0.64, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): COc1ccc(-c2ncc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: LIZZXCKWHYAOJO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 560.53, ALogP 3.94, HBA 8, HBD 2, PSA 128.62, QED 0.38
Compound (SMILES): COC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: WRYIHTCWDNVQMS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.4, ALogP 2.5, HBA 7, HBD 2, PSA 119.39, QED 0.6
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2n(C)c1=O
InChIKey: GZKNQJOZTRVLIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.26, ALogP 0.54, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc(Cl)cc1)NS(C)(=O)=O
InChIKey: DXCSFZCMVRDPHH-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 664.25, ALogP 2.89, HBA 7, HBD 4, PSA 158.74, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc2ccccc2n1)NS(C)(=O)=O
InChIKey: SPOXOUDHHVDZNM-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 680.85, ALogP 2.79, HBA 8, HBD 4, PSA 171.63, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(CS(=O)(=O)c1ccc2ccccc2n1)NS(C)(=O)=O
InChIKey: SPOXOUDHHVDZNM-YFISABEZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 680.85, ALogP 2.79, HBA 8, HBD 4, PSA 171.63, QED 0.17
Compound (SMILES): CSc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: DYRMMPOPBIMKBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 302.36, ALogP 1.35, HBA 6, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)C)c[nH]3)cc2)cc1OC
InChIKey: MNFXHOXNYLMXRT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 439.56, ALogP 3.79, HBA 6, HBD 3, PSA 88.63, QED 0.37
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2nc(C(C)C)c[nH]2)cc1
InChIKey: DIFPNTUPRBQRMJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 317.43, ALogP 2.94, HBA 4, HBD 3, PSA 70.17, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccn2)c1=O)C(=O)C(F)(F)F
InChIKey: VHVMNIVHKLTEOD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 549.48, ALogP 3.47, HBA 8, HBD 2, PSA 132.28, QED 0.39
Compound (SMILES): CC(C)C(NC(=O)Cn1c(C2CCCCC2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: FDJOVVMWHJYSLR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.55, ALogP 4.31, HBA 7, HBD 2, PSA 119.39, QED 0.49
Compound (SMILES): O=S(=O)([O-])NC1CCCCC1.[Na+]
InChIKey: UDIPTWFVPPPURJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 201.22
Compound (SMILES): COCCOCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: GOWZROXRROWTKA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 654.78, ALogP 7.5, HBA 7, HBD 2, PSA 97.94, QED 0.08
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(SC)cc2)c(-c2ccc(SC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: KLIIZZGJGKVDSJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 682.97, ALogP 11.23, HBA 5, HBD 2, PSA 61.02, QED 0.08
Compound (SMILES): COc1cccc2c1CC(CNCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: SPJPXOJVCGSOOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 414.55, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): CCCN(CCC)CC1(N(CCC)CCC)COc2cccc(OC)c2C1
InChIKey: IVNWUIYPKNHGSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.59, ALogP 4.61, HBA 4, HBD 0, PSA 24.94, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NS(C)(=O)=O
InChIKey: ZNPSQHMDYSZWGJ-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 643.83, ALogP 2.38, HBA 7, HBD 4, PSA 158.74, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](CSc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: HRXSGFOCQPWXOG-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 561.75, ALogP 4.14, HBA 5, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CS(=O)(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: BYQUYNCKPYLJOZ-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 644.79, ALogP 3.37, HBA 7, HBD 4, PSA 154.56, QED 0.18
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2n(C)c1=O
InChIKey: AVOQYDYGNRKHGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.26, ALogP 0.54, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: HGFOLFUORYRFGO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 618.84, ALogP 10.41, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: HJXWPFNXDDDDEL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 746.97, ALogP 8.6, HBA 7, HBD 2, PSA 129.3, QED 0.08
Compound (SMILES): COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
InChIKey: PVYJZLYGTZKPJE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 506.47, ALogP 2.32, HBA 11, HBD 4, PSA 197.18, QED 0.38
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OC(C)(C)C)c1=O)C(=O)C(F)(F)F
InChIKey: LITRZMIXQVPVKF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 502.52, ALogP 3.59, HBA 8, HBD 2, PSA 119.39, QED 0.6
Compound (SMILES): COc1cccc2c1CC1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: XVCOCVUIJOUBOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT.
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 440.58, ALogP 3.95, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): CC(C)NC(=O)N(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN1CCOCC1
InChIKey: OZXSADUUGFAWPU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 550.77, ALogP 4.52, HBA 6, HBD 2, PSA 76.73, QED 0.3
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)NC(COCc1ccccc1)C(=O)O
InChIKey: ZNACXDXLLZVMDM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.5, ALogP 3.12, HBA 4, HBD 3, PSA 75.63, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccc(O)cc2)c1
InChIKey: HRYSVKPTFVWINZ-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 856.94, ALogP 6.74, HBA 9, HBD 8, PSA 220.03, QED 0.07
Compound (SMILES): CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: IBYKYUOLRZSYBB-PGBQSJHVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 818.98, ALogP 8.05, HBA 7, HBD 6, PSA 179.57, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: QCBGCIMPJCAVDQ-BHTPUMDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 790.93, ALogP 7.13, HBA 7, HBD 6, PSA 179.57, QED 0.08
Compound (SMILES): CCOC(=O)c1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
InChIKey: CYHRVHJKPSJOGI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.54, ALogP 2.84, HBA 8, HBD 3, PSA 114.93, QED 0.26
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: PYNHMXVUQLOMJY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 357.48, ALogP 3.54, HBA 5, HBD 3, PSA 70.17, QED 0.58
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)OCC=C2
InChIKey: ICTNEGLEWATWCE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 227.24, ALogP 0.67, HBA 4, HBD 1, PSA 78.62, QED 0.81
Compound (SMILES): Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: UPBAOYRENQEPJO-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.52, ALogP 0.83, HBA 8, HBD 6, PSA 181.06, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCCc2cccnc2)c1
InChIKey: QNSRLZXZYNSAFH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.59, ALogP 6.39, HBA 2, HBD 2, PSA 40.71, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccncc2)c1
InChIKey: DTLBVHBEDJEATA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.57, ALogP 6, HBA 2, HBD 2, PSA 40.71, QED 0.34
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(Cc3nc(C)c[nH]3)cc2)cc1OC
InChIKey: LISSQGZPXPIKHH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.53, ALogP 2.9, HBA 6, HBD 3, PSA 88.63, QED 0.39
Compound (SMILES): CCCCNC(=O)NCCNCC(O)COc1ccc(-c2nc(C)c[nH]2)cc1
InChIKey: LTSPETXJLSXLKS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 389.5, ALogP 1.81, HBA 5, HBD 5, PSA 111.3, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cn1
InChIKey: LOKNCKTZVGYNJF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.62, ALogP 5.96, HBA 3, HBD 3, PSA 69.81, QED 0.26
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c(Cl)[nH]3)cc2)cc1OC
InChIKey: FQEKHKQUOZVDCE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.95, ALogP 3.63, HBA 6, HBD 3, PSA 88.63, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2CC(O)CO
InChIKey: GSLQFBVNOFBPRJ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Reversible inhibition of rat liver S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 209.21, ALogP -1.24, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCc2cccnc2)c1
InChIKey: KCQWRXMFOBGTFO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.51, ALogP 5.22, HBA 2, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): CCCCOCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIKey: BLACHSSXUKUSFC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol acyltransferase 1 in vitro using rat liver microsome.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.76, ALogP 7.24, HBA 4, HBD 2, PSA 70.25, QED 0.15
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZDPIZPXVHVYTOK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 350.03, ALogP 5.94, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): O=C(O)COc1cccc2c1CCC(CC(=O)NN(c1ccccc1)c1ccccc1)C2
InChIKey: KMIDDFHLHKFDHS-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for prostacyclin (PGI-2) binding by displacement of [3H]iloprost from human platelets using conventional ligand binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.5, ALogP 4.51, HBA 4, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): O=C(O)COc1cccc2c1CCCC2CCON=C(c1ccccc1)c1ccccc1
InChIKey: JITBOGANJCPTTN-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for prostacyclin (PGI-2) binding by displacement of [3H]iloprost from human platelets using conventional ligand binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.52, ALogP 5.43, HBA 4, HBD 1, PSA 68.12, QED 0.28
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HDZZVAMISRMYHH-KCGFPETGSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 266.26, ALogP -1.38, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: YZYRJNQGKAWBDO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against estrone sulfatase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 241.22, ALogP 0.38, HBA 5, HBD 1, PSA 99.6, QED 0.77
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: ASEDQXVCNPLEIO-HIFRSBDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=N)NCCC[C@H](N)C(=O)O
InChIKey: UYZFAUAYFLEHRC-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for competitive antagonist of Nitric oxide synthase
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 173.22, ALogP -0.23, HBA 3, HBD 4, PSA 99.2, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2ccc(OS(N)(=O)=O)cc12
InChIKey: JFXMCVSVEIGFJQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of sulphatase in human MCF7 cells assessed as inhibition of E1-STS activity
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 255.25, ALogP 0.68, HBA 5, HBD 1, PSA 99.6, QED 0.8
Compound (SMILES): Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12
InChIKey: UFGBGFMPBMEVMI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 255.25, ALogP 0.68, HBA 5, HBD 1, PSA 99.6, QED 0.8