lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(c2c[nH]c3cc(-n4ccc(OCc5ccccc5F)cc4=O)ccc23)C1
InChIKey: KMMWYEGCINPOGT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 403.46, ALogP 4.07, HBA 4, HBD 1, PSA 50.26, QED 0.55
Compound (SMILES): CN1CC(c2c[nH]c3cc(-n4ccc(-c5ccc(Cl)cc5)cc4=O)ccc23)C1
InChIKey: BXLCZBUXHOIRET-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 389.89, ALogP 4.67, HBA 3, HBD 1, PSA 41.03, QED 0.55
Compound (SMILES): CN1CC(c2cn(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1
InChIKey: ABNYRAHLXKZBKK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.49, ALogP 3.94, HBA 5, HBD 0, PSA 39.4, QED 0.51
Compound (SMILES): COCCN1CC(c2c[nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1
InChIKey: JXCRAGNWKFXKSX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 429.52, ALogP 3.94, HBA 5, HBD 1, PSA 59.49, QED 0.46
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(C3CN(CCF)C3)c[nH]c2c1
InChIKey: HSSYJLUDDDEVOO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 417.48, ALogP 4.27, HBA 4, HBD 1, PSA 50.26, QED 0.49
Compound (SMILES): Cn1cc(C2CN(CCF)C2)c2ccc(-n3ccc(-c4ccc(F)cc4)cc3=O)cc21
InChIKey: MOOWWSHIGGBBGB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.48, ALogP 4.5, HBA 4, HBD 0, PSA 30.17, QED 0.48
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(c1)CCN2C1CNC1
InChIKey: PTZDRLXZJMSQRF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 373.46, ALogP 2.75, HBA 5, HBD 1, PSA 46.5, QED 0.75
Compound (SMILES): CN1CC(N2CCc3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc32)C1
InChIKey: MSFJSSSKPPVGMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 387.48, ALogP 3.09, HBA 5, HBD 0, PSA 37.71, QED 0.67
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(c1)CCN2C1CN(CCF)C1
InChIKey: PDSSICZHZFNOOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 419.5, ALogP 3.43, HBA 5, HBD 0, PSA 37.71, QED 0.59
Compound (SMILES): CN1CC(N2CCc3cc(-n4ccc(-c5ccc(Cl)cc5)cc4=O)ccc32)C1
InChIKey: MFWGGNQVVILSFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 391.9, ALogP 3.83, HBA 4, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)ccn1-c1ccc2c(c1)CCN2C1CN(CCF)C1
InChIKey: KXPUATVYWXKDJH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 423.92, ALogP 4.17, HBA 4, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cc(Br)ccc2C1=O
InChIKey: DELRXTMEZKHWMU-YPKPFQOOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of glycogen synthase kinase-3 beta (unknown origin) using GS-1 as substrate after 30 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.16, ALogP 3.42, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: MZKFILOLSANFFN-NVVUQHMZSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of full length human C-terminal His6-tagged CDK1/N-terminal GST-tagged CyclinB expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 307.31, ALogP 2.66, HBA 5, HBD 3, PSA 82.95, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP(=O)([S-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: HJYSVNBANGJRSV-UHFFFAOYSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 subtype B reverse transcriptase assessed as incorporation of [3H]dTTP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 449.21, ALogP 0.73, HBA 11, HBD 5, PSA 209.21, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: WMLGGKUXBYZTFO-UHFFFAOYSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 subtype B reverse transcriptase assessed as incorporation of [3H]dTTP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 433.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.44, QED 0.25
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([S-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: JSWGYOKJHYGUQG-QQHCUGDXSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 subtype B reverse transcriptase assessed as incorporation of [3H]dTTP
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 463.24, ALogP 1.12, HBA 11, HBD 5, PSA 209.21, QED 0.26
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: AMXCZWAKUPHRDA-CZNRRTBNSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 subtype B reverse transcriptase assessed as incorporation of [3H]dTTP
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.17, ALogP 0.18, HBA 11, HBD 5, PSA 229.44, QED 0.32
Compound (SMILES): O=C(CCC(c1ccc(F)c(F)c1)P(=O)(O)O)NO
InChIKey: WIEOHPNCBSMHIO-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 295.18, ALogP 1.47, HBA 3, HBD 4, PSA 106.86, QED 0.37
Compound (SMILES): CN(O)C(=O)CCC(c1cccc2ccccc12)P(=O)(O)O
InChIKey: GVYNITXGUQLLHI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 323.29, ALogP 2.69, HBA 3, HBD 3, PSA 98.07, QED 0.45
Compound (SMILES): CN(O)C(=O)CCC(c1ccc(F)c(F)c1)P(=O)(O)O
InChIKey: IZWIBRNXHRUNKD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 309.2, ALogP 1.81, HBA 3, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): CN(O)C(=O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: UKTXVNQTYFYHAO-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.12, ALogP 2.84, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1
InChIKey: FIIZQHKGJMRJIL-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 82800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 223.28, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIKey: DCZZGCCJBFBLOX-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(Cl)c1
InChIKey: ZUKRPXSFAZWKHZ-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(Br)c1
InChIKey: IHWKXVBHNSPIGD-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 302.17, ALogP 4.1, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)Nc1ccccc1
InChIKey: QKPXQVORHNBNOI-HPIZBCMHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 249.31, ALogP 3.89, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)/C=C/C=C/c2ccccc2)c1
InChIKey: UPCJINNFXRDYFH-LRPJOWSMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 263.34, ALogP 4.2, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)Nc1cccc(Cl)c1
InChIKey: UBDLGXNRPRGOOA-XFRMRLMGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 98200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 283.76, ALogP 4.55, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)Nc1cccc(Br)c1
InChIKey: CEUCMTQBWWGOGK-XFRMRLMGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 328.21, ALogP 4.66, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1ccccc1
InChIKey: PWCRFMFRXLAXLY-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 237.3, ALogP 3.73, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)C/C=C/c2ccccc2)c1
InChIKey: PZUANWVMBRAJCU-UXBLZVDNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 251.33, ALogP 4.04, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1cccc(Cl)c1
InChIKey: UIHPGGMWOJQENR-XBXARRHUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 271.75, ALogP 4.38, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1cccc(Br)c1
InChIKey: UEQKPLCMHJTCJH-XBXARRHUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 316.2, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(Cl)c1
InChIKey: IZXYYBWPDVJZIX-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(Br)c1
InChIKey: IWVLGGGVNQKOBY-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 318.17, ALogP 3.81, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(Cl)c1
InChIKey: KZKTWYPRMCPYNI-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(Br)c1
InChIKey: LGIOERZAPULBPP-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 318.17, ALogP 3.81, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)Nc2cccc(Cl)c2)c1
InChIKey: RVQJIEYBNVWMFB-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 282.73, ALogP 3.86, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)Nc2cccc(Br)c2)c1
InChIKey: ZTQJFMKPMZYTSL-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 327.18, ALogP 3.97, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: WCEIMFPCTQMYAA-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 282.73, ALogP 3.86, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2cccc(Br)c2)cc1
InChIKey: DJFFDTAFAYDHIG-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 327.18, ALogP 3.97, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): c1ccc2c(c1)ccn2CCCCN1CCN(C2CCCCC2)CC1
InChIKey: QTVZKXTYXRRYBK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 339.53, ALogP 4.37, HBA 3, HBD 0, PSA 11.41, QED 0.72
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: CWRACLCJUGZXFZ-DYMPUPIVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Induction of VDR-mediated 24-hydroxylase transcription in rat osteosarcoma cells by luciferase reporter gene assay
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.6, ALogP 5.09, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)CC)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: CWRACLCJUGZXFZ-QMOYAZCBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Induction of VDR-mediated 24-hydroxylase transcription in rat osteosarcoma cells by luciferase reporter gene assay
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.6, ALogP 5.09, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)(C)CC)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: YLEFFEROLKUENH-XJNSPXFNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Induction of VDR-mediated 24-hydroxylase transcription in rat osteosarcoma cells by luciferase reporter gene assay
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.63, ALogP 5.48, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(C)C)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: DSADURJUWZRUFI-NLBZAOLFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Induction of VDR-mediated 24-hydroxylase transcription in rat osteosarcoma cells by luciferase reporter gene assay
Measurement: ED50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.66, ALogP 5.73, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)CC(C)C)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: DSADURJUWZRUFI-FEALSOOKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Induction of VDR-mediated 24-hydroxylase transcription in rat osteosarcoma cells by luciferase reporter gene assay
Measurement: ED50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.66, ALogP 5.73, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc4[nH]ccc4c3)n2)cc(OC)c1OC
InChIKey: AXJOZZUCODVBKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.45, ALogP 4.55, HBA 6, HBD 1, PSA 73.44, QED 0.49
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccccc1F)c1ccccc1
InChIKey: IYXBOIUCIHUDMS-WYNJXFTKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 22360 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.37, ALogP 3.08, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccccc1Cl)c1ccccc1
InChIKey: PULNRPJMZJFXLC-WYNJXFTKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 23270 nM (pChEMBL 4.630000114440918)
Descriptors: MW 315.83, ALogP 3.59, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccccc1Br)c1ccccc1
InChIKey: PYEJINQLXNJQOF-WYNJXFTKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 360.28, ALogP 3.7, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/C(=N/NC(N)=S)c1ccccc1
InChIKey: ZYDDEOOLLYRAPA-NMYIEGGISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 311.41, ALogP 2.95, HBA 3, HBD 2, PSA 59.64, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1cccc(F)c1)c1ccccc1
InChIKey: OOGYSLFGZKWAGF-WSQSNKJNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 299.37, ALogP 3.08, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): COc1cccc(/C=C/C(=N/NC(N)=S)c2ccccc2)c1
InChIKey: NMJRULJODMFXJY-RNXVZWMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 311.41, ALogP 2.95, HBA 3, HBD 2, PSA 59.64, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: XVPWAAHQFRCQNH-VZLAKPTRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 326.38, ALogP 2.85, HBA 4, HBD 2, PSA 93.55, QED 0.38
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccc(F)cc1)c1ccccc1
InChIKey: CJOUJBUBPDSJKA-NCOWYRMISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 19120 nM (pChEMBL 4.71999979019165)
Descriptors: MW 299.37, ALogP 3.08, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIKey: DFFZLSLVMLBPOY-NCOWYRMISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 20480 nM (pChEMBL 4.690000057220459)
Descriptors: MW 315.83, ALogP 3.59, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccc(Br)cc1)c1ccccc1
InChIKey: UAJLSLYNXZTXHH-NCOWYRMISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 26560 nM (pChEMBL 4.579999923706055)
Descriptors: MW 360.28, ALogP 3.7, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Cc1ccc(/C=C/C(=N/NC(N)=S)c2ccccc2)cc1
InChIKey: SHPUVHYBHKPKPR-GANMIEKESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 17390 nM (pChEMBL 4.760000228881836)
Descriptors: MW 295.41, ALogP 3.25, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=N/NC(N)=S)c2ccccc2)cc1
InChIKey: OFJWPGHGYOEOEJ-GMPOYPNHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 311.41, ALogP 2.95, HBA 3, HBD 2, PSA 59.64, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: ILVOMMRNKIWJHI-OIJFLVMVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.38, ALogP 2.85, HBA 4, HBD 2, PSA 93.55, QED 0.38
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: LVXDKUJAZOQDKH-RQOAOWHESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 357.48, ALogP 4.6, HBA 2, HBD 2, PSA 50.41, QED 0.4
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: HXCJXZPPLZOZHP-PDQQUDCKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.51, ALogP 4.52, HBA 3, HBD 2, PSA 59.64, QED 0.36
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccccc1)c1ccccc1
InChIKey: ZYBFBSIRRZYCDS-YIKZKUGMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 281.38, ALogP 2.94, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccccc1)c1ccc(Br)cc1
InChIKey: CSLIGEUJAPEVBH-YVODRVRBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 12240 nM (pChEMBL 4.909999847412109)
Descriptors: MW 360.28, ALogP 3.7, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Cc1ccc(C(/C=C/c2ccccc2)=N\NC(N)=S)cc1
InChIKey: VPKCMZUUHKVTQG-GMPOYPNHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 295.41, ALogP 3.25, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): COc1ccc(C(/C=C/c2ccccc2)=N\NC(N)=S)cc1
InChIKey: ZRLIMAZFTOPXOJ-XXDOOMIPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 311.41, ALogP 2.95, HBA 3, HBD 2, PSA 59.64, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIKey: WBTWFIPDALFVPX-YVODRVRBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 315.83, ALogP 3.59, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: YCDLIADNLQNFRV-HTQUAAPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 350.27, ALogP 4.24, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): NC(=S)N/N=C(/C=C/c1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: HVVSAIWFDYFCSC-KOGLFJQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.27, ALogP 3.84, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): COc1ccc(C(/C=C/c2ccccc2Cl)=N\NC(N)=S)cc1
InChIKey: CUHZYMQBPHMOEZ-DELYGBTISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 345.86, ALogP 3.6, HBA 3, HBD 2, PSA 59.64, QED 0.49
Compound (SMILES): NC(=S)N/N=C(/C=C/c1cccc2ccccc12)c1ccccc1
InChIKey: NDBMDZDTZIULHW-GRHKGXKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 331.44, ALogP 4.09, HBA 2, HBD 2, PSA 50.41, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc2ncccc2c1)c1ccccc1
InChIKey: TUKWQOGFFWSECY-PKNBQFBNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 3887 nM (pChEMBL 5.409999847412109)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1
InChIKey: JRUSCYIWTRRNBN-VZUCSPMQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccc(Cl)nn2)cc1
InChIKey: QRHFTBCKZSVPIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.97, ALogP 5.95, HBA 6, HBD 0, PSA 69.9, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc(Cl)nn4)n3)CC2)cc1
InChIKey: SBKLSSSXSDEAAM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils after 15 mins by HPLC analysis in presence of A23187
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 561.11, ALogP 5.7, HBA 6, HBD 0, PSA 67.15, QED 0.29
Compound (SMILES): CC#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: GXEJJEOWHGWRBW-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 438.93, ALogP 1.91, HBA 7, HBD 4, PSA 99.38, QED 0.51
Compound (SMILES): COCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: VUUARCNYAHHUHY-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.93, ALogP 1.53, HBA 8, HBD 4, PSA 108.61, QED 0.46
Compound (SMILES): CCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: MRRKXTDCILBVIR-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 458.96, ALogP 1.92, HBA 8, HBD 4, PSA 108.61, QED 0.42
Compound (SMILES): CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: OEHIDBCDQAUDJR-CMZRPVNOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.95, ALogP 2.23, HBA 7, HBD 4, PSA 90.15, QED 0.56
Compound (SMILES): CCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: KKDNAOYRUUWZDB-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 430.98, ALogP 2.62, HBA 7, HBD 4, PSA 90.15, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: FJRMNCPUJYIBGD-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.93, ALogP 2.29, HBA 7, HBD 4, PSA 99.38, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCCC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AJSOYBDIYHFPDU-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.97, ALogP 2.83, HBA 7, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCOC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SEHAOHGADQPFJS-TVXCUULYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 456.94, ALogP 1.67, HBA 8, HBD 4, PSA 108.61, QED 0.52
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: KIIARJOCZNLEIZ-CMZRPVNOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 384.88, ALogP 1.82, HBA 6, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: YPQYOSUMCMYVPK-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 398.91, ALogP 2.07, HBA 6, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): CCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: LGCMWVFFANEOOU-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 412.94, ALogP 2.46, HBA 6, HBD 4, PSA 90.15, QED 0.58
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc(-c4ccc(F)cc4)s3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FLNJXWJFZOTRDA-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 470.97, ALogP 3.37, HBA 7, HBD 4, PSA 90.15, QED 0.46
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1
InChIKey: PORNCOGKKTUOIB-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 380.46, ALogP 1.17, HBA 7, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1
InChIKey: QDSWNHIZYRCAGJ-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 8.73 nM (pChEMBL 8.0600004196167)
Descriptors: MW 394.49, ALogP 1.56, HBA 7, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C
InChIKey: ULUPCAPHDJLPHI-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.51, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.4
Compound (SMILES): CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C
InChIKey: NRVVEWXGVQLRBA-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 372.51, ALogP 3.34, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CCN(CC)CCn1c(CC(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: MVTMTHYWTYFCGY-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.49, ALogP 3.1, HBA 5, HBD 2, PSA 70.39, QED 0.41
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCNC(C)C
InChIKey: DPMBEEIFDPJGJN-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.26
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: OCDKGOFASZWZBG-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.46, ALogP 2.9, HBA 5, HBD 3, PSA 79.18, QED 0.37
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCN(CC)CCn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: XDAAVIXZJYYZRL-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 372.51, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: FDTJPEFUCCISMT-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.43, ALogP 2.46, HBA 5, HBD 2, PSA 70.39, QED 0.44
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCC(C)C
InChIKey: XMNBQICHVGUYBQ-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.44, ALogP 3.94, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): CCN(CC)CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCC(C)C
InChIKey: MQDUSYFDCZIXSY-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 372.51, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.38
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1C1CCNC1
InChIKey: SNHWQAPINSMLNB-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.42, ALogP 2.43, HBA 5, HBD 3, PSA 79.18, QED 0.43
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1C1CCNCC1
InChIKey: HPZSCUWAZXDYDB-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 342.44, ALogP 2.82, HBA 5, HBD 3, PSA 79.18, QED 0.43
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1C1CCCNC1
InChIKey: GBWLEVWHXNVROI-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 342.44, ALogP 2.82, HBA 5, HBD 3, PSA 79.18, QED 0.43
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1C1CCNC1
InChIKey: PLZAGPKDDSBESS-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.47, ALogP 3.21, HBA 5, HBD 3, PSA 79.18, QED 0.29
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1C1CCCNC1
InChIKey: WHNLIRMCHUMPQS-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 370.5, ALogP 3.6, HBA 5, HBD 3, PSA 79.18, QED 0.29
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1C1CCN(C)C1
InChIKey: JVSOKTAMKHNESY-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.44, ALogP 2.77, HBA 5, HBD 2, PSA 70.39, QED 0.48
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1C1CCCN(C)C1
InChIKey: MNJQCCPTABEJKJ-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.5, ALogP 3.55, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C
InChIKey: GQVZZIGSSJLRHG-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 358.49, ALogP 3.27, HBA 5, HBD 2, PSA 70.39, QED 0.45
Compound (SMILES): CN(C)CC(C)(C)Cn1c(C2CCCCC2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: GCTHPZHZCFBMIR-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.55, ALogP 4.19, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CCN(CC)CCn1c(C2CC2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: VJLCOAUBPQNBSA-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.54, ALogP 4.17, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): CN(C)CCn1c(C2CC2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: KKLRZFCXMVBPRB-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.49, ALogP 3.39, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): NCCn1c(C2CC2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: GZPFPJUYWBVDPX-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.43, ALogP 2.78, HBA 5, HBD 3, PSA 93.17, QED 0.36
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: DTAZWJVJAYHIQI-WYMLVPIESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.54, ALogP 4.02, HBA 5, HBD 2, PSA 70.39, QED 0.25