lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VORWCQRDADUXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 251.29, ALogP -1.05, HBA 4, HBD 3, PSA 132.35, QED 0.63
Compound (SMILES): NS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: WEYGZQQLPVXLMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 265.32, ALogP -1.37, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NZWMUGOJBSVZKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 279.34, ALogP -1.33, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JQMALFLZDMKPSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.47, ALogP -0.25, HBA 6, HBD 4, PSA 178.52, QED 0.51
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WOATTXUAKZAKNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.49, ALogP -0.57, HBA 6, HBD 4, PSA 178.52, QED 0.47
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YFWOWWDUHIFYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.52, ALogP -0.53, HBA 6, HBD 4, PSA 178.52, QED 0.43
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: YKZLIHOGXWATHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.47, ALogP -1.4, HBA 9, HBD 4, PSA 204.3, QED 0.44
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: MBKXCEVYDOUJPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.4, ALogP 0.8, HBA 5, HBD 4, PSA 155.66, QED 0.59
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: RZWANGNIPXNRBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 553.64, ALogP 0.72, HBA 7, HBD 5, PSA 207.62, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: GFFQNEWZABEFCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 516.6, ALogP 2.07, HBA 6, HBD 4, PSA 164.53, QED 0.34
Compound (SMILES): CN1CCN(C(=O)[C@@](F)(Cc2ccccc2)c2ccccc2)CC1
InChIKey: DKVRRZMTJBDMTP-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor by calcium mobilization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.42, ALogP 2.87, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: ONJSIGPCPAOGNJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.6, ALogP 1.44, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: WGLLEJISTFRVBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.56, ALogP 1.59, HBA 11, HBD 2, PSA 149.11, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCS(=O)(=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NYHQXLSMSMLVGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.53, ALogP 1.2, HBA 11, HBD 2, PSA 149.11, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(Cc3ccccc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: CGJYZCCLUUIRAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 399.46, ALogP 3.56, HBA 8, HBD 2, PSA 111.73, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: AXVUBWYMDBEDQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.55, ALogP 2.97, HBA 10, HBD 2, PSA 145.87, QED 0.41
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KPKRMMWVCSAMKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 392.47, ALogP 2.57, HBA 9, HBD 2, PSA 114.97, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: XDLCZYNDGPSHBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.49, ALogP 2.96, HBA 9, HBD 2, PSA 114.97, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: OIPZJHZMJMKKBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.47, ALogP 1.8, HBA 10, HBD 2, PSA 124.2, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: PLZWKQZPZPLCFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 422.49, ALogP 1.93, HBA 10, HBD 3, PSA 135.2, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(CN3CC[C@@H](CO)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NOEYFOUOAVCIAX-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.49, ALogP 1.79, HBA 10, HBD 3, PSA 135.2, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KEDQOULNSHVTKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.48, ALogP 1.38, HBA 10, HBD 3, PSA 127, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: QIBHHZDVUBRFRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 421.51, ALogP 1.72, HBA 10, HBD 2, PSA 118.21, QED 0.61
Compound (SMILES): COC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc(N)n3)c2)CC1
InChIKey: AXHJCTAXCZSLFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.52, ALogP 1.86, HBA 11, HBD 2, PSA 144.51, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: WNLWNUNVLRWGBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.56, ALogP 1.77, HBA 10, HBD 2, PSA 138.52, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 after 30 mins by fluorescence-based immunoassay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NRFWIMBKAYHJFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.62, ALogP 0.9, HBA 11, HBD 2, PSA 155.59, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: UZUPOMTXPRNVLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.59, ALogP 1.98, HBA 11, HBD 2, PSA 149.11, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: IMXXTFKFHMPFMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.59, ALogP 2.19, HBA 10, HBD 2, PSA 149.11, QED 0.51
Compound (SMILES): COc1ccc(Nc2nccnc2-c2cc(N)nc(C)n2)cn1
InChIKey: IFEHHBCJSIHKDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: FPDKFSHCGOROGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 343.78, ALogP 2.62, HBA 8, HBD 2, PSA 111.73, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc(Br)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: VBYCMVGPGAGETD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 388.23, ALogP 2.73, HBA 8, HBD 2, PSA 111.73, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncc(C)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: SZCHCSAKGOOKBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 323.36, ALogP 2.28, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: DYLZJJGYKQIVGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.36, ALogP 1.98, HBA 9, HBD 2, PSA 120.96, QED 0.72
Compound (SMILES): COc1ccc(Nc2ncc(CO)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: JJRKQAAMIWSSRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 339.36, ALogP 1.46, HBA 9, HBD 3, PSA 131.96, QED 0.63
Compound (SMILES): COCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: DLFVITASTHEQDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.39, ALogP 2.12, HBA 9, HBD 2, PSA 120.96, QED 0.69
Compound (SMILES): COCCNCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: JRWLTKDVIINVLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.46, ALogP 1.71, HBA 10, HBD 3, PSA 132.99, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncc(N3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: UMNVNHUOVNNHPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.44, ALogP 1.81, HBA 10, HBD 2, PSA 124.2, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: IFIUXKIVTAKIHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.44, ALogP 2.78, HBA 9, HBD 2, PSA 120.96, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncc(N3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: HJMSDMFCCDZFIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.48, ALogP 1.72, HBA 10, HBD 2, PSA 118.21, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccc(C)nc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: LJLOTRKTBODGRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.45, ALogP 3.34, HBA 9, HBD 2, PSA 124.62, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(-c3cnn(C)c3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KRSNHRXVUCZIHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.42, ALogP 2.37, HBA 10, HBD 2, PSA 129.55, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: LOXQLWVHDSHBPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.44, ALogP 2.18, HBA 9, HBD 2, PSA 114.97, QED 0.67
Compound (SMILES): Cc1nc(N)c(F)c(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: HARJKCVVWJVELN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 335.35, ALogP 3.19, HBA 6, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): Nc1cc(-c2cccnc2Nc2cccc3[nH]ncc23)nc(C(F)(F)F)n1
InChIKey: CNVZEXBATVQXBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.33, ALogP 3.76, HBA 6, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3n[nH]cc23)c2[nH]cnc2n1
InChIKey: HMCXLHKQRBBRRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.37, ALogP 3.34, HBA 6, HBD 3, PSA 108.06, QED 0.46
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3[nH]ccc23)c2[nH]cnc2n1
InChIKey: OBMONDJKDAOWHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.38, ALogP 3.95, HBA 5, HBD 3, PSA 95.17, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc3nc[nH]c23)cn1
InChIKey: YXRVSHHKBCULEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 333.36, ALogP 2.87, HBA 7, HBD 2, PSA 101.5, QED 0.59
Compound (SMILES): c1cnc(Nc2cccc3n[nH]cc23)c(-c2ncnc3nc[nH]c23)c1
InChIKey: OSWNLJFEDVBKFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 328.34, ALogP 3.03, HBA 6, HBD 3, PSA 108.06, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)cn1
InChIKey: UFWMPADLCCNCKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.33, ALogP 2.56, HBA 7, HBD 2, PSA 101.5, QED 0.6
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3n[nH]cc23)c2c[nH]nc2n1
InChIKey: XWEIMGLXKNLZSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.37, ALogP 3.34, HBA 6, HBD 3, PSA 108.06, QED 0.46
Compound (SMILES): Cc1cc(-c2cccnc2Oc2cccc3[nH]ccc23)nc(N)n1
InChIKey: MMIJETCSDONNGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.7, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): COc1ccc(N(C)c2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: OZMJSHHWBZKOGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2, HBA 8, HBD 1, PSA 102.94, QED 0.78
Compound (SMILES): Cc1cc(-c2cccnc2Nc2cccc(O)c2)nc(N)n1
InChIKey: BOTIAYBHKRBVMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): COc1ccc(Nc2ccccc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZHLGCXHMAAIMNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.35, ALogP 2.58, HBA 7, HBD 2, PSA 98.84, QED 0.76
Compound (SMILES): COc1ccc(Nc2cnccc2-c2nc(C)nc(N)n2)cn1
InChIKey: TVSHFFVDNISOGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2cccnc2-c2nc(C)nc(N)n2)cn1
InChIKey: WYWUAOZMZICRIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncncc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZTODRPDFEHQEID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 310.32, ALogP 1.37, HBA 9, HBD 2, PSA 124.62, QED 0.73
Compound (SMILES): COc1ccc(Nc2nccnc2-c2nc(C)nc(N)n2)cn1
InChIKey: QMMDEPVOHKKXOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.32, ALogP 1.37, HBA 9, HBD 2, PSA 124.62, QED 0.73
Compound (SMILES): Cc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: HQPMEVMEMPHSDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.34, ALogP 2.97, HBA 7, HBD 2, PSA 88.75, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: ITUBWSOGJQVWCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.32, ALogP 2.27, HBA 7, HBD 3, PSA 109.84, QED 0.68
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: YCLSLKKTHSFLGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.34, ALogP 2.44, HBA 7, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: SEYRFRYGJGGXBD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase-B ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 2.29, HBA 8, HBD 1, PSA 92.41, QED 0.62
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: VQECILSOQQFMKP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of potassium channel Nav1.5 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 1.39, HBA 9, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1
InChIKey: JYJKOWWSKTWAJA-RTWAWAEBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of quinolone-resistant Staphylococcus aureus A-798 DNA gyrase S84L mutant assessed as pBR322 supercoiling after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.51, ALogP 2.24, HBA 8, HBD 1, PSA 92.41, QED 0.6
Compound (SMILES): C#CCCCCCCCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1
InChIKey: BGHOISSVFPEVGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 395.5, ALogP 4.42, HBA 4, HBD 2, PSA 86.35, QED 0.41
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIKey: ACYWZPXRNUHROM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 405.5, ALogP 4.47, HBA 4, HBD 2, PSA 86.35, QED 0.49
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)o1
InChIKey: FCEQLURFAJQTRC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 420.51, ALogP 5.25, HBA 4, HBD 2, PSA 94.56, QED 0.44
Compound (SMILES): Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OVLSREDRLCJLHH-ZKDVCIDWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity towards calf serum acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc4cn[nH]c4c3)CC2)c1Cl
InChIKey: WOXYKTMEOIXZAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.33, ALogP 4.46, HBA 4, HBD 1, PSA 44.39, QED 0.62
Compound (SMILES): O=C1NCCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: QXPBZNWEPREKHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with appropriate amount of buffer, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of buffer was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 μL of membrane preparation and 100 μL of buffer were added into each reaction tube.(3) 100 μL of buffer was added into the total binding tube (TB), 100 μL of Butaclamol (final concentration 10−5M) was added into the nonspecific binding tube (NB), 100 μL of the test compound (final concentration 10−5M) was added into the specific binding tube (SB) of each test compound.(4) 10 μL of radioactive ligand 3H-Spiperone was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample).(5) Each of the reaction tubes was incubated at 37° C. for 20 min. After the reaction was completed, the bound ligands were rapidly filtered under reduced pressure, and sufficiently washed with ice-chilled assay buffer. The filter was taken out and put into a 3 ml scintillation vial, and 2 ml of toluene scintillation cocktail was added and blended.(6) The scintillation vials were put into Liquid Scintillation Counter for counting.Inhibition rate(I%)=(Total binding tube cpm−compound cpm)/(Total binding tube cpm−nonspecific binding tube cpm)×100% .
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 434.37, ALogP 3.87, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C1NCCc2ccc(OCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: IHIMEHQDIJSRNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.39, ALogP 4.26, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: HWTAZRRAKMJTGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: pERK High-Content Assay: Cell Culture: Chinese Hamster Ovary (CHO) cells stably expressing the hD2L dopamine receptor (Urban et al., Neuropsychopharmacology 32:67 (2007)) were maintained in Ham's F12 medium supplemented with 10% fetal bovine serum, 100 U/mL penicillin, 100 ug/mL streptomycin, and 0.5 ug/ml G418. On day 1 of the assay, cells were seeded onto black clear-bottom tissue culture-treated 96-well plates (Greiner, BioOne). On day 2 of the assay, cells were washed with serum-free medium (Ham's F-12, penicillin and streptomycin) and incubated in 100 uL serum-free medium overnight.Immunofluorescence: Automatic multichannel pipetters were used for liquid handling and multichannel vacuum manifolds for aspirations. Each tested concentration was typically measured in triplicate or quadruplicate. For concentration curves, half-log-dilutions were used. Drug dilutions were prepared in stimulation medium (serum-free medium, 100 mg/L ascorbic acid).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.41, ALogP 5.21, HBA 4, HBD 1, PSA 48.57, QED 0.49
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1CCc2ccc(OCC#CCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: FNZOOYYZKQCPEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.36, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C1CCc2ccc(Oc3ccc(CN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)cc2N1
InChIKey: MCIWPVPYVLZFFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.41, ALogP 5.99, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C1NCCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: VBFRZHYHMOZIEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.39, ALogP 4.26, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)c1Cl
InChIKey: IKOXHMZXTCWMQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 419.36, ALogP 4.85, HBA 4, HBD 1, PSA 44.39, QED 0.56
Compound (SMILES): Clc1cccc(C2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: DXXXGJIMFKZHRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.42, ALogP 6.64, HBA 4, HBD 0, PSA 25.36, QED 0.39
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: VBHBKXBUHHJVBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 422.38, ALogP 5.19, HBA 5, HBD 0, PSA 28.6, QED 0.51
Compound (SMILES): Cc1cc(-c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)ccn1
InChIKey: AMPOIPUWOSOMBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.4, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.59