lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccccc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: VXGCABIGJRAMHU-LICLKQGHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.3, ALogP 2.4, HBA 5, HBD 2, PSA 96.63, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1O
InChIKey: HHNUQTWHVVKYHD-NTUHNPAUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 291.29, ALogP 2.13, HBA 6, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc(I)c(O)c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: NYEIMKJWTQNQBX-FRKPEAEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 481.66, ALogP 2.87, HBA 6, HBD 2, PSA 121.9, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cc(I)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1O
InChIKey: LCZSKHLJRWMJIU-FRKPEAEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 481.65, ALogP 2.87, HBA 6, HBD 2, PSA 121.9, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: DFOYMPGCMOGNON-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.34, ALogP 1.62, HBA 7, HBD 2, PSA 131.13, QED 0.46
Compound (SMILES): CNc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: ZQALNKIFVKHAQU-CIAFOILYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 3.35, HBA 4, HBD 3, PSA 73.72, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: VLVJIQLQZUBUMO-RIYZIHGNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 366.31, ALogP 1.52, HBA 8, HBD 2, PSA 165.04, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: PKTWGBKIDPYHEH-MHWRWJLKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.29, ALogP 2.37, HBA 5, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: IGNJYQFJDSQAGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.38, ALogP 2.99, HBA 7, HBD 4, PSA 106.84, QED 0.43
Compound (SMILES): C=CCc1cc(O)c(O)c(-c2cc(CC=C)cc(OC)c2O)c1
InChIKey: ZABDORWWQVSSDH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to recombinant human N-terminal His-tagged TNKS2 (Ser959 to Gly1166 residues) expressed in Escherichia coli by surface plasmon resonance analysis
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 312.37, ALogP 3.94, HBA 4, HBD 3, PSA 69.92, QED 0.56
Compound (SMILES): CC(C)n1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: SRWDXYXZNVIWLX-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.48, ALogP 3.74, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: OVNSLCAMMBQZNV-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZLVGQXFVHCGGPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OCCCN2CCCCCC2)cc1
InChIKey: PNKGJBPTSCNELU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 341.46, ALogP 3.39, HBA 4, HBD 1, PSA 58.22, QED 0.82
Compound (SMILES): Cc1nn(C)c(=O)cc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: FVBMQXFSNPPRRM-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 341.46, ALogP 3.01, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): Cc1nn(C)c(=O)cc1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZDCLGHCQWVFXJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 341.46, ALogP 3.01, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1
InChIKey: HBDLBTSITBUDIR-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(OCCCN3CCCCC3)cc2)cnn1-c1ccccn1
InChIKey: XBRKSAQXTGMBRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(OCCCN3CCCCCC3)cc2)cnn1-c1ccccn1
InChIKey: YNRFAWWXOCTZKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.51, ALogP 3.94, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1cccc(-n2ncc(-c3ccc(OCCCN4CCC[C@H]4C)cc3)cc2=O)n1
InChIKey: ZKBYTERDWDMGKM-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 404.51, ALogP 3.86, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1cccnc1-n1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: DLAXWULAMBVPFO-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 404.51, ALogP 3.86, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1nn(-c2ccccn2)c(=O)cc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: ZROXYPDPKXBHHW-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.51, ALogP 3.86, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1cccnc1-n1nc(C)c(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: DACDBRYFJUJEAA-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.54, ALogP 4.16, HBA 6, HBD 0, PSA 60.25, QED 0.54
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccc(OC)cc2-n2c(C)nnc21
InChIKey: WSWDKZBBVIPAKP-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 by isothermal titration calorimetry
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.9, ALogP 3.66, HBA 6, HBD 1, PSA 81.4, QED 0.68
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1ccc(CCO)cc1
InChIKey: BENNDTBUIUJRDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.31, ALogP 2.37, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Oc2ccc(CCO)cc2)cc1
InChIKey: YNCFJJJQCGMSHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 326.44, ALogP 4.13, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc(CCO)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VDBFBIVPSWDNPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 477.94, ALogP 4.98, HBA 6, HBD 1, PSA 77.76, QED 0.3
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C)cc2O3)cc2cn[nH]c12
InChIKey: BJZMFTSPJYEZEP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.42, ALogP 2.25, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C)c(C)c2O3)cc2cn[nH]c12
InChIKey: NXXFTQFAVPYTDI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.45, ALogP 2.55, HBA 6, HBD 1, PSA 93.11, QED 0.69
Compound (SMILES): CCn1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: XPGVAVCVJAYJMZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.45, ALogP 2.73, HBA 6, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)CC2=O
InChIKey: UWOFUCMPIIKAGB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.47, ALogP 3.04, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CCCn1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: FVQOKNXBNGHIDY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.47, ALogP 3.12, HBA 6, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)C)cc2O3)cc2cn[nH]c12
InChIKey: WCJWGSBVCYSPFE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.47, ALogP 3.29, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C4CCC4)cc2O3)cc2cn[nH]c12
InChIKey: MVDOAPQGAKQCRV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.49, ALogP 3.43, HBA 6, HBD 1, PSA 93.11, QED 0.69
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C4CCCC4)cc2O3)cc2cn[nH]c12
InChIKey: ZOLCPEGDHARGIQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.51, ALogP 3.82, HBA 6, HBD 1, PSA 93.11, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C4CCCCC4)cc2O3)cc2cn[nH]c12
InChIKey: OEPZWQUTZOVFMP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.54, ALogP 4.21, HBA 6, HBD 1, PSA 93.11, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc2cn[nH]c12
InChIKey: MHIPWILNUUYQRN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 421.5, ALogP 3.46, HBA 6, HBD 1, PSA 93.11, QED 0.65
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3ccc4[nH]nc(C)c4c3)CC1)CC2=O
InChIKey: SUSSHSBWQXVMAT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.47, ALogP 3.04, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4[nH]nc(C)c4c3)CC1)CC2=O
InChIKey: FBSACQQTGUOIKM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.5, ALogP 3.34, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): CCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(CC)c(C)c2O3)cc2cn[nH]c12
InChIKey: YZXXGBJLFVMSML-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.5, ALogP 3.29, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(CC)c(C)c2O3)cc2c(C)n[nH]c12
InChIKey: ONKPFLHZIZWSTR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.53, ALogP 3.44, HBA 7, HBD 1, PSA 102.34, QED 0.65
Compound (SMILES): CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(CC)c(C)c2O3)cc2c(CC)n[nH]c12
InChIKey: KVIDGDZPLJQYIN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.55, ALogP 3.69, HBA 7, HBD 1, PSA 102.34, QED 0.62
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)CC2=O
InChIKey: PIJARKRHEJFSCX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.45, ALogP 2.73, HBA 6, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4[nH]cc(C)c4c3)CC1)CC2=O
InChIKey: DXOPPMVNXZZJRP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.51, ALogP 3.95, HBA 5, HBD 1, PSA 80.22, QED 0.68
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4nc[nH]c4c3)CC1)CC2=O
InChIKey: NSPIOPANUTUTOH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.47, ALogP 3.04, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CCn1nc2c(c1C)OC1(CCN(C(=O)c3cc(C)c4nc(C)[nH]c4c3)CC1)CC2=O
InChIKey: IBCRHLILVFYVJT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 421.5, ALogP 3.34, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)C)cc3O4)cc12
InChIKey: POQBAOOHSSEVOU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.5, ALogP 3.6, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C5CCOC5)c(C)c3O4)cc12
InChIKey: ILHUCAITHSMZFT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.54, ALogP 3.29, HBA 7, HBD 1, PSA 102.34, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc2[nH]cnc12
InChIKey: PKMRYIWYGLMGNW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 421.5, ALogP 3.46, HBA 6, HBD 1, PSA 93.11, QED 0.65
Compound (SMILES): Cc1nc2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)cc2[nH]1
InChIKey: ZPQBARADSDTGBA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 435.53, ALogP 3.77, HBA 6, HBD 1, PSA 93.11, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)nc(NC2CCCCC2)[nH]1
InChIKey: WLKHCNMIVBLWRL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.35, ALogP 3.18, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1
InChIKey: FAIHBCXQSBIRIL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)[nH]1
InChIKey: GEPQNEVMDIEFEL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.37, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.69
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)[nH]1
InChIKey: WMSZSMVPKDDRMY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human CDC7/DBF4 expressed using baculovirus expression system assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 308.38, ALogP 3.66, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): CN(c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1)C1CCCCC1
InChIKey: PEKZPFKQOUSXOP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.4, ALogP 3.08, HBA 4, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(Nc2ccccc2)[nH]1
InChIKey: GPFUVRPYGUPQEN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 303.33, ALogP 3.06, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NCc2ccccc2)[nH]1
InChIKey: LBQYEFVUBRVLEX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 317.35, ALogP 2.93, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): COCCN(CCOC)c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1
InChIKey: UXJHAZJZRAYWTH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.39, ALogP 1.41, HBA 6, HBD 2, PSA 96.13, QED 0.64
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(N2CCOCC2)[nH]1
InChIKey: FRDFKOJJHUCJPP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.32, ALogP 1.15, HBA 5, HBD 2, PSA 86.9, QED 0.74
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)[nH]1
InChIKey: JRYZKNITVQQTFF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.35, ALogP 1.9, HBA 5, HBD 3, PSA 95.69, QED 0.69
Compound (SMILES): CN1CCC(Nc2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIKey: QYXQYZTXEISTSA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.39, ALogP 1.82, HBA 5, HBD 3, PSA 89.7, QED 0.68
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(-c2ccccc2)[nH]1
InChIKey: JFHNNMSJFADNFU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): O=c1cc(-c2c[nH]c3ncccc23)nc(N2CCC(O)CC2)[nH]1
InChIKey: RADFZEITDDLVOJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 311.35, ALogP 1.27, HBA 5, HBD 3, PSA 97.9, QED 0.66
Compound (SMILES): COC1CCN(c2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1
InChIKey: QHAATMMXBJGPGW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells after 6 hrs by spectrophotometric analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.37, ALogP 1.93, HBA 5, HBD 2, PSA 86.9, QED 0.77
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)NO
InChIKey: DLMFHCAVVCMQKD-BQYQJAHWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 388.45, ALogP 1.11, HBA 6, HBD 2, PSA 102.84, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC2)cc1
InChIKey: UPIWQKZYNWDFBS-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)CC1
InChIKey: ZGAUTSMGIROLQJ-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1)NO
InChIKey: VCSWVYSDADYKCT-BQYQJAHWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.34, ALogP 2.15, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)cc1
InChIKey: WFTGONGCXPFUHR-BJMVGYQFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(/C=C/c1nc2ccccc2o1)NO
InChIKey: OVZSMRXHKVRXFD-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 204.19, ALogP 1.35, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O
InChIKey: KMNCOBUKHIXZSN-CXUHLZMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.37, ALogP 1.93, HBA 7, HBD 2, PSA 131.13, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(CN3CCOCC3)cs2)s1
InChIKey: ZFIBLEGGEPZAOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 2.61, HBA 7, HBD 0, PSA 68.5, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1O
InChIKey: VBVMOMGAPOAISS-OVCLIPMQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 355.76, ALogP 2.27, HBA 6, HBD 2, PSA 121.9, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(S(=O)(=O)O)c2)cc1
InChIKey: XNPJSJUFYCECCL-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 1.26, HBA 6, HBD 3, PSA 133.13, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2OC)ccc1O
InChIKey: PGJWMLRUKAONSY-LICLKQGHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.17, HBA 5, HBD 2, PSA 80.15, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)cc1
InChIKey: AKNZPQJWRNKNMU-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.34, ALogP 1.62, HBA 7, HBD 2, PSA 131.13, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3O)n2)o1
InChIKey: GRVPASUGNHSZII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 303.3, ALogP 3.76, HBA 7, HBD 2, PSA 101.43, QED 0.43
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1c(O)ccc2ccccc12
InChIKey: NWSGWHIJSBTUSJ-GZTJUZNOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 349.77, ALogP 4.54, HBA 4, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/NC(=S)Nc1ccc(F)cc1
InChIKey: RVJWSHJBQITQSW-CAOOACKPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.78, ALogP 3.51, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)ccc2O)cc1
InChIKey: BDJLZLNOWIAPEM-CXUHLZMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.79, ALogP 2.67, HBA 4, HBD 2, PSA 78.76, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: GMUKFIPFWBIPLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 358.38, ALogP 0.85, HBA 5, HBD 3, PSA 121.02, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(O)c(OC)c2)cc1OC
InChIKey: NDXJKZMDIVZLNG-YBFXNURJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 2.57, HBA 6, HBD 2, PSA 89.38, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C/c2cc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: FPBPDPBMNFXAFD-NTUHNPAUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.32, ALogP -0.62, HBA 6, HBD 3, PSA 133.48, QED 0.5
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1c(O)cc(C)oc1=O
InChIKey: GEMMRLPMIPRTSU-LFIBNONCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.37, ALogP 1.66, HBA 6, HBD 2, PSA 108.97, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1
InChIKey: NHZHYDLQNOGEEA-GXDHUFHOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.33, ALogP 0.94, HBA 4, HBD 1, PSA 85.47, QED 0.39
Compound (SMILES): CC1=CC(=O)/C(=C/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)O1
InChIKey: NBWZNCYAORGNBO-GHXNOFRVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 357.35, ALogP 3.04, HBA 8, HBD 1, PSA 111.43, QED 0.29
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2O)SC(=S)N1Cc1ccco1
InChIKey: NEERWEXPCFLRSM-KPKJPENVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 3.09, HBA 6, HBD 2, PSA 73.91, QED 0.51
Compound (SMILES): CCCCC(=O)N/N=C/c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: WJOOREFEPFFAMB-RIYZIHGNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 283.72, ALogP 2.89, HBA 4, HBD 1, PSA 84.6, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIKey: AUOZWNLTMHLRTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.65, ALogP 4.66, HBA 4, HBD 1, PSA 89.31, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)cc1
InChIKey: WAYNVXJVCNYXMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 384.24, ALogP 2.94, HBA 4, HBD 2, PSA 87.63, QED 0.8
Compound (SMILES): CCCCCCCC(O)(C(N)=O)c1cccc(Cl)c1
InChIKey: YAKWOONSXDDYMF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human voltage-gated sodium channel 1.7 expressed in HEK293 cells assessed as changes in membranre potential after 45 mins by FRET analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 283.8, ALogP 3.37, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CCN(CC)CCCNc1ccc2c(c1)-c1nccc3cccc(c13)C2=O
InChIKey: XNETYORDRXPMRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of Electrophorus electricus AChE assessed as hydrolysis of acetylthiocholineiodide after 15 mins incubation by spectrophotometry
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.47, ALogP 4.59, HBA 4, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): OC(=S)c1ccccc1
InChIKey: UIJGNTRUPZPVNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 138.19, ALogP 1.92, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): Cc1cc(C)o/c(=N/O)c1
InChIKey: RGIHLYZDGZKVDV-BQYQJAHWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 139.15, ALogP 1.19, HBA 3, HBD 1, PSA 45.73, QED 0.43
Compound (SMILES): O/N=c1/ccc2ccccc2o1
InChIKey: QIRWWZNGZWYHHM-KTKRTIGZSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 161.16, ALogP 1.72, HBA 3, HBD 1, PSA 45.73, QED 0.47
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: XGYJUZPXSTVACG-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 707.7, ALogP 3.94, HBA 7, HBD 1, PSA 118.14, QED 0.34
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: CSSYLBLKNFIEBV-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 735.75, ALogP 4.72, HBA 7, HBD 1, PSA 118.14, QED 0.28
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RBYKIGQSAQBWNL-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 749.78, ALogP 5.11, HBA 7, HBD 1, PSA 118.14, QED 0.2
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: QODFQBKVDPGSCR-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 763.81, ALogP 5.5, HBA 7, HBD 1, PSA 118.14, QED 0.18
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2F)c1
InChIKey: PMZVISPCVPVOFN-QFBILLFUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 358.46, ALogP 2.05, HBA 5, HBD 3, PSA 72.2, QED 0.63
Compound (SMILES): COc1ccccc1CNCCO[C@@H]1CNC[C@@H]1Cc1cc(C)cc(N)n1
InChIKey: CNZPKQOAIMARQF-FXAWDEMLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 370.5, ALogP 1.92, HBA 6, HBD 3, PSA 81.43, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
InChIKey: YLQFJYDIDCSGLP-QFBILLFUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 356.47, ALogP 1.61, HBA 6, HBD 4, PSA 92.43, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccco2)c1
InChIKey: JGPWHIBNRITPFL-WMLDXEAASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 330.43, ALogP 1.5, HBA 6, HBD 3, PSA 85.34, QED 0.64
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CZOYTUWENNKTEB-OUUBHVDSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 561.59, ALogP -0.3, HBA 12, HBD 3, PSA 198.65, QED 0.21
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CCJBAOGUTFGYCW-YMQHIKHWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 575.62, ALogP -0.62, HBA 12, HBD 3, PSA 198.65, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GZXJSBLSJIPTHM-QMCAAQAGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 589.65, ALogP -0.58, HBA 12, HBD 3, PSA 198.65, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LZSNZHCGBZCKRL-GQUPQBGVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 604.62, ALogP -1.47, HBA 13, HBD 4, PSA 227.75, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: CZOYTUWENNKTEB-LCWAXJCOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 561.59, ALogP -0.3, HBA 12, HBD 3, PSA 198.65, QED 0.21
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: CCJBAOGUTFGYCW-XDWAVFMPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 575.62, ALogP -0.62, HBA 12, HBD 3, PSA 198.65, QED 0.19