lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CCO)c1NC1CCOCC1
InChIKey: JVHNSARUMHNNIR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.38, ALogP 1.19, HBA 8, HBD 2, PSA 98.5, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NC1CCOCC1
InChIKey: GSFZXNAIDBEEOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 366.42, ALogP 3.19, HBA 7, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CCn1ncc2c(NC3CCOCC3)c(C(=O)N3CCCC3)cnc21
InChIKey: NTBZUKLRRDKXKO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.43, ALogP 2.28, HBA 6, HBD 1, PSA 72.28, QED 0.92
Compound (SMILES): CCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCCC3)cnc21
InChIKey: ZLEDFOJPRPLJAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.46, ALogP 2.71, HBA 6, HBD 2, PSA 81.07, QED 0.86
Compound (SMILES): CCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(C(C)=O)CC3)cnc21
InChIKey: PESOMZWNWQBAOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.51, ALogP 1.78, HBA 7, HBD 2, PSA 101.38, QED 0.77
Compound (SMILES): CCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CC3)cnc21
InChIKey: LQWXLSCZVPBOTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.4, ALogP 1.93, HBA 6, HBD 2, PSA 81.07, QED 0.88
Compound (SMILES): CCn1ncc2c(NC3CCOCC3)c(C(=O)NCC3CCCCC3)cnc21
InChIKey: STXQMWLLDUVREN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.51, ALogP 3.35, HBA 6, HBD 2, PSA 81.07, QED 0.8
Compound (SMILES): Cn1cc(C2=CC(=O)CCC2)cn1
InChIKey: XGXIUULTBIVRNV-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 1.56, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): COc1cccc(C2=CC(=O)CCC2)n1
InChIKey: IOGYBJGPCFGCSS-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.24, ALogP 2.23, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): O=C1C=C(c2nccs2)CCC1
InChIKey: ULDMDHDPDKOXSL-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.24, ALogP 2.28, HBA 3, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): O=C1C=C(c2ccsc2)CCC1
InChIKey: YSFAOICUZDWWSM-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.26, ALogP 2.88, HBA 2, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): O=C1C=C(c2cccs2)CCC1
InChIKey: JNUCBVZCHLXXBX-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.26, ALogP 2.88, HBA 2, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): O=C1C=C(c2ccoc2)CCC1
InChIKey: XOERWVAEXLDBLP-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 162.19, ALogP 2.42, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): COc1ccc(C2=C(C)C(=O)CC2)cn1
InChIKey: LPVKUVZPZNDLSQ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 203.24, ALogP 2.23, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): COc1cccc(C2=CC(=O)CCC2)c1
InChIKey: YFKBYNBNBZFFNY-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 202.25, ALogP 2.83, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): O=C1C=C(c2ccc3ncccc3c2)CCC1
InChIKey: MNNSNXJBAFBPAJ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 3.37, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): O=C1C=C(c2ccc3[nH]ccc3c2)CCC1
InChIKey: LPSDOXKSOKFOEH-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 211.26, ALogP 3.3, HBA 1, HBD 1, PSA 32.86, QED 0.77
Compound (SMILES): CC1(C)CC(=O)C=C(c2cccc3c2oc2ccccc23)C1
InChIKey: UCJYKSIOQMIILK-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.36, ALogP 5.36, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): COc1ccccc1C1=CC(=O)CCC1
InChIKey: QSUAMENSDVGTGS-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 202.25, ALogP 2.83, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NUXWCPXBWJKFHV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 312.33, ALogP 3.05, HBA 4, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)Nc2cccc(Cl)c2)(c2ccccc2)CC1
InChIKey: PKQRYUSYILGVOB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 428.02, ALogP 5.93, HBA 2, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: VRVONDCSZOZMRU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 391.34, ALogP 4.94, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: OVPYRUXSNJNEFM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.35, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: ATGOOVTXNDYCBK-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 497.57, ALogP 3.72, HBA 6, HBD 4, PSA 124.68, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)c(F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: VBYMTGCWOPVZIK-WOJBJXKFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 515.56, ALogP 3.86, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(-c3ccccc3)cc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: UJYMCWMVUHMAFF-VSGBNLITSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 573.67, ALogP 5.39, HBA 6, HBD 4, PSA 124.68, QED 0.17
Compound (SMILES): CC(C)n1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XRFGQWQHNSTQDR-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 497.57, ALogP 3.72, HBA 6, HBD 4, PSA 124.68, QED 0.3
Compound (SMILES): CCc1c(C(=O)NCc2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)O)CCCCC2
InChIKey: QAHXUYBKXUMQHT-CLJLJLNGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 532.68, ALogP 4.89, HBA 5, HBD 4, PSA 111.79, QED 0.25
Compound (SMILES): CC(C)c1c(C(=O)N[C@H](CO)c2ccccc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)O)CCCC2
InChIKey: PRJVCDQLGPGUKJ-KCZVDYSFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.61, ALogP 2.93, HBA 6, HBD 5, PSA 132.02, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccccc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)O)CCCCC2
InChIKey: OHZSHBMDEVHSIV-NHCUHLMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 470.61, ALogP 3.79, HBA 5, HBD 4, PSA 111.79, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C)c1
InChIKey: NFCPEMNXYCPHCR-CLJLJLNGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 562.61, ALogP 5.72, HBA 5, HBD 4, PSA 111.79, QED 0.19
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2
InChIKey: OMBVEVHRIQULKW-DNQXCXABSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 522.62, ALogP 4.99, HBA 5, HBD 3, PSA 103, QED 0.35
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIKey: IODWMGFZRBFXMN-VSGBNLITSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 670.73, ALogP 5.79, HBA 8, HBD 4, PSA 155.16, QED 0.12
Compound (SMILES): CC(C)c1c(S(=O)(=O)NN2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: JTEYLTFAZGWIKD-JWQCQUIFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 603.71, ALogP 3.59, HBA 8, HBD 4, PSA 141.33, QED 0.23
Compound (SMILES): COC(=O)Cc1ccc(NS(=O)(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIKey: OTJAFVIFFQBYTJ-FQLXRVMXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 684.76, ALogP 5.72, HBA 8, HBD 4, PSA 155.16, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccccc1C#Cc1ccc(=O)n(O)c1
InChIKey: UTFCRDZLUGEEFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of lipoxygenase-5 in human ED273b-BT cells assessed as amount of cysteinyl leukotriene secreted after 24 hrs by immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.3, ALogP 0.13, HBA 5, HBD 2, PSA 102.39, QED 0.58
Compound (SMILES): CN1CC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc2C1(C)C
InChIKey: ZWTQESPCWJXBNK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor mediated progesterone-induced alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 332.81, ALogP 4.27, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccc2c(c1)NC(=O)[C@@]21C=C2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C
InChIKey: UHQKDPCPFNXIDU-ZJBJCVSYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.44, ALogP 1.95, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: BVRSVBDDYFIPRX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 476.53, ALogP 4.71, HBA 5, HBD 3, PSA 75.97, QED 0.28
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1
InChIKey: BEQHOOCNSMRQCI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 468.41, ALogP 4.8, HBA 4, HBD 2, PSA 63.84, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: JRLMIOJTUNIVRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 175.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 385.45, ALogP 2.67, HBA 6, HBD 1, PSA 104.28, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCCN2)cc1
InChIKey: JOXLFIXMIHXCKT-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.61, ALogP 4.65, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2)cc1
InChIKey: JOXLFIXMIHXCKT-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 448.61, ALogP 4.65, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2C)cc1
InChIKey: LYOSBZRAIUENPE-HSZRJFAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.64, ALogP 4.99, HBA 5, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCN2C)cc1
InChIKey: WAVFWCJMJRGYQT-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.61, ALogP 4.6, HBA 5, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CO)C(=O)N1CC[C@H](F)C1
InChIKey: ILJYUXRUUMGHRE-DCAQKATOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 287.33, ALogP -0.74, HBA 4, HBD 2, PSA 86.87, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CO)Cc1cc(F)ccc1F
InChIKey: FNEPOABJDPGRRE-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.33, ALogP 1.21, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): Cc1noc(C(=O)C[C@H](N)C(=O)N2CC[C@H](F)C2)n1
InChIKey: FOFPDYSBLRYOQR-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 270.26, ALogP -0.15, HBA 6, HBD 1, PSA 102.32, QED 0.76
Compound (SMILES): Cc1noc(C(=O)C[C@H](N)Cc2cc(F)ccc2F)n1
InChIKey: OHOWADHPVGTMDK-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 281.26, ALogP 1.8, HBA 5, HBD 1, PSA 82.01, QED 0.84
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)COCCOCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.[Cl-]
InChIKey: ZIOIOUDYJNSCCY-NCOHAHSCSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Binding affinity to ASK1
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1025.15
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAFTWOVROZMXTK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.38, ALogP 4.73, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CP(=O)(O)C1=CCC(N)C1
InChIKey: COSQDVKDGWGBPW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABAb 1A/2 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 161.14, ALogP 0.89, HBA 2, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): CP(=O)(O)C1=CC[C@@H](N)C1
InChIKey: COSQDVKDGWGBPW-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABAb 1A/2 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: EC50 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 161.14, ALogP 0.89, HBA 2, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): CP(=O)(O)C1=CC[C@H](N)C1
InChIKey: COSQDVKDGWGBPW-YFKPBYRVSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABAb 1A/2 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: EC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 161.14, ALogP 0.89, HBA 2, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): CCCCP(=O)(O)C1=CC[C@H](N)C1
InChIKey: WCUPFODMXRJZNL-QMMMGPOBSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human GABAC rho1 receptor expressed in Xenopus laevis oocytes assessed as inhibition of GABA-induced current by two electrode voltage clamp assay
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 203.22, ALogP 2.06, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CP(=O)(O)[C@H]1C[C@@H](N)C1
InChIKey: RZAAKJPCLAJRDZ-SYDPRGILSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human GABAc Rho1 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 149.13, ALogP 0.38, HBA 2, HBD 2, PSA 63.32, QED 0.53
Compound (SMILES): CP(=O)(O)[C@H]1C[C@H](N)C1
InChIKey: RZAAKJPCLAJRDZ-URHBZAFASA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human GABAc Rho1 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 149.13, ALogP 0.38, HBA 2, HBD 2, PSA 63.32, QED 0.53
Compound (SMILES): NC[C@H]1C[C@H]1C(=O)O
InChIKey: QUFMERRXRMSAPZ-QWWZWVQMSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAc Rho1 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 115.13, ALogP -0.33, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: FQCMIMYFHWLFTJ-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human recombinant ARK5
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.4, ALogP 3.23, HBA 4, HBD 2, PSA 72.58, QED 0.73
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(O)NC2=O)cc(OC)c1OC
InChIKey: IINDUQOQNFCDNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 380.4, ALogP 2.55, HBA 5, HBD 3, PSA 92.81, QED 0.63
Compound (SMILES): COc1cc(C2=C(c3cn(COCC[Si](C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: OBFNFWMFLWGMPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 494.66
Compound (SMILES): COCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: FXOKLOPGTMWYLS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 408.45, ALogP 3.31, HBA 6, HBD 1, PSA 70.95, QED 0.65
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(F)c1F
InChIKey: ZHJQXACQJBMYAH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 440.45, ALogP 3.05, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccc(F)cc1F
InChIKey: YOFVIRHWXDICMQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.45, ALogP 3.05, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cc(F)ccc1F
InChIKey: GYCGKLHRIJIJJR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.45, ALogP 3.05, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cccc1F
InChIKey: KJXQRRSXUAURNM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 440.45, ALogP 3.05, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CCN(C[C@@H]2Cc3cccnc3[C@@H](O)C2)C[C@@H]1O
InChIKey: JTAMWNPJYHNWBD-IDCXYZFESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.47, ALogP 2.98, HBA 4, HBD 2, PSA 56.59, QED 0.87
Compound (SMILES): O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21
InChIKey: JWRFFRGIXWVGLV-PTLICHBZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.89, ALogP 3.32, HBA 4, HBD 2, PSA 56.59, QED 0.84
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): C[C@H]1NC[C@@H]2C[C@@]21c1cccs1
InChIKey: SEQRAZXYPUNDKM-WEDXCCLWSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 179.29, ALogP 2, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1CC2CC2(c2cccs2)C1
InChIKey: MHZRWPXTIYCXRZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 179.29, ALogP 1.95, HBA 2, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): c1ccc(C23CNCC2C3)cc1
InChIKey: HYXPTPHIWQWOQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 159.23, ALogP 1.55, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): FC12CNCC1(c1ccccc1)C2
InChIKey: OSYUYUPNSGSVAL-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 177.22, ALogP 1.64, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CC1(C)C2CNCC21c1ccccc1
InChIKey: GCPODIFNAITRSC-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): c1ccc([C@@H]2[C@H]3CNC[C@]32c2ccccc2)cc1
InChIKey: MVCAANSQOXMPQN-ZACQAIPSSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 235.33, ALogP 2.94, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-GZMMTYOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): COc1cc2nc(N3CCC(N(C)C)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: XWMACLNQDPPMDY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.59, ALogP 4.31, HBA 7, HBD 1, PSA 62.75, QED 0.69
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: LQBROJKIGRWRDQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.48, ALogP 4.44, HBA 4, HBD 3, PSA 66.74, QED 0.42
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=C=S)ccc1-2
InChIKey: HNQZCUNPKHMCQJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-1788 from rat GABAA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells after 1 hr assessed as residual binding by liquid scintillation counting
Measurement: Kd = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 342.38, ALogP 2.37, HBA 7, HBD 0, PSA 76.79, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- diprenorphine from mu-K303E-receptor expressed in HEK 293 cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: AGTSSZRZBSNTGQ-ITZCFHCWSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1570.86
Compound (SMILES): CC[N+]1(CC2CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FMZVFKYDLOAOJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 assessed as inhibition of CCL3-induced chemotaxis by cell based assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 516.53, ALogP 7.32, HBA 2, HBD 1, PSA 38.33, QED 0.33
Compound (SMILES): CCCCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: TYXAKMAAZJJHCB-XMTFNYHQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 10 mins followed by substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.5, ALogP 1.67, HBA 5, HBD 4, PSA 84.16, QED 0.41
Compound (SMILES): COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-HHHXNRCGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Concentration giving half of the maximal ATPase activity calculated for the high-affinity binding site of the CHO P-Glycoprotein (P-gp) in two-affinity model
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-VWIQTCEGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: IPHULAIUXUVCHH-VPCXQMTMSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.16, ALogP -1.13, HBA 11, HBD 6, PSA 244.14, QED 0.23
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: VBVLSXPOMAONNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 307.36, ALogP 2.46, HBA 5, HBD 0, PSA 63.91, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1CCc1ccccc1
InChIKey: UWUGHOJZYFTIIK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 245.29, ALogP 0.99, HBA 5, HBD 0, PSA 63.91, QED 0.76
Compound (SMILES): CN(C)C(=O)n1nnnc1CCCc1ccccc1
InChIKey: WOOICPVINVVNOD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 259.31, ALogP 1.38, HBA 5, HBD 0, PSA 63.91, QED 0.78
Compound (SMILES): CN(C)C(=O)n1nnc(CCc2ccccc2)n1
InChIKey: LTQAGBUYSHHPOW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 245.29, ALogP 0.99, HBA 5, HBD 0, PSA 63.91, QED 0.81
Compound (SMILES): CN(C)C(=O)n1nnc(CCCc2ccccc2)n1
InChIKey: XKRCGHCZCZXDFG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 259.31, ALogP 1.38, HBA 5, HBD 0, PSA 63.91, QED 0.83
Compound (SMILES): CN(C)C(=O)n1nnnc1CNC(=O)c1ccc(N=[N+]=[N-])c(I)c1
InChIKey: QJNXEOBTVAWQME-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.19, ALogP 1.68, HBA 7, HBD 1, PSA 141.77, QED 0.25
Compound (SMILES): CN(C)C(=O)n1nnnc1CNC(=O)CCCCCCCc1ccccc1
InChIKey: HIADSYTVDMQHFM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.47, ALogP 2.4, HBA 6, HBD 1, PSA 93.01, QED 0.51
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)c2cccc(-c3ccccc3)c2)n1
InChIKey: DXYNBYCKZNBGQM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 350.38, ALogP 1.8, HBA 6, HBD 1, PSA 93.01, QED 0.77
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: RSVPSKVCSSKUDB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.38, ALogP 1.8, HBA 6, HBD 1, PSA 93.01, QED 0.77
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)CCCCCCc2ccccc2)n1
InChIKey: KZCWMVCKQDBOLK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 358.45, ALogP 2.01, HBA 6, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): CN(C)C(=O)n1nnnc1CNC(=O)c1cccc(-c2ccccc2)c1
InChIKey: LGBDYAIDFSDJLD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 350.38, ALogP 1.8, HBA 6, HBD 1, PSA 93.01, QED 0.72
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)CCCCCCCc2ccccc2)n1
InChIKey: PPVBNTONKNSVRN-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 2.4, HBA 6, HBD 1, PSA 93.01, QED 0.65
Compound (SMILES): CCN(CC)Cc1cc(NCCN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: JLZFEGSJMIIVKX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 466.07, ALogP 6.37, HBA 5, HBD 2, PSA 43.43, QED 0.36
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccco1
InChIKey: LVWJHQUXRQBOKQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.39, ALogP 3.96, HBA 6, HBD 1, PSA 99.63, QED 0.73
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1
InChIKey: PBKYTQAWPQYYBI-JFMUQQRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 18060 nM (pChEMBL 4.739999771118164)
Descriptors: MW 357.45, ALogP 4.37, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: KDWCJCMSDPWPDB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5288 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.48, ALogP 4.2, HBA 7, HBD 1, PSA 94.82, QED 0.43
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)c2ccc(N=[N+]=[N-])c(I)c2)n1
InChIKey: MFRJDQLEKDSQDS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.19, ALogP 1.68, HBA 7, HBD 1, PSA 141.77, QED 0.33
Compound (SMILES): CN(C)C(=O)n1nnnc1CNC(=O)CCCCCCc1ccccc1
InChIKey: LYEHHIBLIAWJJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 358.45, ALogP 2.01, HBA 6, HBD 1, PSA 93.01, QED 0.55
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: GZNIYOXWFCDBBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain membrane FAAH preincubated for 10 mins followed by 14C-oleamide substrate addition measured up to 60 mins by TLC analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 307.36, ALogP 2.46, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: QTMKMLMMSDDCIP-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 266.3, ALogP 3.35, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\COc3ccccc3C2=O)c(OC)c1
InChIKey: LDQBEGGHXWUXBN-UKTHLTGXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.32, ALogP 3.36, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): CN(C)c1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: LNRGWJPLWJSMSG-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 279.34, ALogP 3.41, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccccc1CC(=O)Nc1cc(Cl)ccc1O
InChIKey: NFQRAOAGEVHPQA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.73, ALogP 3.24, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)NCc1ccccc1
InChIKey: YJJRNVSVZRWSNI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 241.29, ALogP 2.63, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1ccccc1CNC(=O)c1ccccc1OC
InChIKey: LWWIFEXSJWVDBN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.32, ALogP 2.63, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc(Cl)c2Cl)cc1/C=C/C(=O)NO
InChIKey: SJRKDSXDCPPCQF-KQQUZDAGSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 17179.08 nM (pChEMBL 4.760000228881836)
Descriptors: MW 365.22, ALogP 3.75, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cc(F)ccc2F)cc1/C=C/C(=O)NO
InChIKey: RSYCPFPTHWGHMH-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.31, ALogP 2.72, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1/C=C/C(=O)NO
InChIKey: KKANROICAVGIFI-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 332.31, ALogP 2.72, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cc(F)cc(F)c2)cc1/C=C/C(=O)NO
InChIKey: PJHLOGYGHHFJAO-ZUVMSYQZSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 23496.33 nM (pChEMBL 4.630000114440918)
Descriptors: MW 332.31, ALogP 2.72, HBA 4, HBD 2, PSA 71.33, QED 0.38