lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: MHFUMXCPFDMBDB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 357.75, ALogP 3.71, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): O=C(Nc1cc(Cl)cc2c(=O)cc(C(=O)O)oc12)c1ccc([N+](=O)[O-])cc1
InChIKey: HTOZDRBGYCGCQR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 388.72, ALogP 3.31, HBA 6, HBD 2, PSA 139.75, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: YMINVJCQMHQVBJ-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 373.75, ALogP 3.41, HBA 5, HBD 2, PSA 105.84, QED 0.73
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccccc1
InChIKey: ZZDAUAMGTZSVHO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.17, ALogP 3.51, HBA 4, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: HYOYGHFAOWWJNT-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.2, ALogP 3.81, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)cc1
InChIKey: MNBKFBNIOCSONB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.62, ALogP 4.16, HBA 4, HBD 2, PSA 96.61, QED 0.66
Compound (SMILES): O=C(O)c1cc(=O)c2cc(Br)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1
InChIKey: SARVDTIHXSLJDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: YEAMBSPSKUHTDZ-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: BFEJXEIMQKFBFT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.18, ALogP 3.38, HBA 5, HBD 2, PSA 120.4, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: COWMNPYZUXTPOK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 432.23, ALogP 3.9, HBA 5, HBD 2, PSA 105.84, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12
InChIKey: NFUILGBRJQDWLM-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1OC
InChIKey: YXPZMXSVNGLVQP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.23, ALogP 3.52, HBA 6, HBD 2, PSA 115.07, QED 0.61
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc2c(c1)OCO2
InChIKey: FUKFLDCZGWCNGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.18, ALogP 3.23, HBA 6, HBD 2, PSA 115.07, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1
InChIKey: OHKLHXMRSPNFAH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 452.64, ALogP 4.17, HBA 5, HBD 2, PSA 105.84, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)nc1
InChIKey: HUCLWZDRJIRCBM-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cn1
InChIKey: FFRLOXKAKNBOMY-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 991 nM (pChEMBL 6)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of pyridine 2,4-dicarboxylic acid
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): NCc1ccc(CNCCCCN(O)C(=O)/C=C/C(=O)O)cc1
InChIKey: JPGKFNDWKVWMNI-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.38, ALogP 0.87, HBA 5, HBD 4, PSA 115.89, QED 0.22
Compound (SMILES): COc1cc(CCC(=O)CC(=O)CCc2cc(CCC(C)C)c(O)c(OC)c2)cc(CCC(C)C)c1O
InChIKey: RGQRMXOWQQAADE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.69, ALogP 6.39, HBA 6, HBD 2, PSA 93.06, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(CC=C(C)C)c(O)c(OC)c2)cc(CC=C(C)C)c1O
InChIKey: AGFUAPYONOPZQE-UTLPMFLDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.59, ALogP 6.43, HBA 5, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1Cl
InChIKey: SEERTRJTWMFXIC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 3454 nM (pChEMBL 5.460000038146973)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1
InChIKey: YIIWKHZEONNJTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human recombinant dopamine D2S receptor expressed in HEK293 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 443.59, ALogP 4.8, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1
InChIKey: UPKRQORUWZHUIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human recombinant dopamine D2S receptor expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 479.02, ALogP 4.85, HBA 5, HBD 0, PSA 48.91, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: CUKWUWBLQQDQAC-VEQWQPCFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 970.1, ALogP -2.33, HBA 13, HBD 14, PSA 406.34, QED 0.03
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: KIUXCHKRJQPHFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: CKKUHARWBUXFAW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIKey: AGVJTKJACRWQPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: IOJVCHVCXVTROS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Clc1cc(Cl)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FFJGYBJUQCZAAY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Brc1cc(Br)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QDNBLKZVYODRLC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1OC
InChIKey: VGQKWMLIBUTHGG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 26020 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.27, ALogP 5.08, HBA 5, HBD 1, PSA 56.27, QED 0.64
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)cc1Cl
InChIKey: DKKAPUBGRWMMGK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: GIQDYWGEMOCDSN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 438.2, ALogP 5.4, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: OFLIERYFTMBNIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length carbonic anhydrase-2 in human erythrocytes
Measurement: IC50 = 60.93 nM (pChEMBL 7.210000038146973)
Descriptors: MW 335.41, ALogP 1.46, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1
InChIKey: SZWWHSBHHLMDJG-PDGQHHTCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 213.69 nM (pChEMBL 6.670000076293945)
Descriptors: MW 426.43, ALogP 1.73, HBA 5, HBD 2, PSA 114.5, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2/NC(=O)/C(=C/c3cc(O)ccc3Br)S2)cc1
InChIKey: NRZULVDETFUDRS-ZSOIEALJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 454.33, ALogP 2.69, HBA 6, HBD 3, PSA 121.85, QED 0.62
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PPOBXYNASSSNJU-UYRXBGFRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 156.78 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.47, ALogP 1.89, HBA 5, HBD 2, PSA 114.5, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc3ccccc23)cc1
InChIKey: VXZRQQMOCBAJCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 172.84 nM (pChEMBL 6.760000228881836)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: FARYOKAWTPICDA-WCTLISOUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 367.43, ALogP 2.7, HBA 4, HBD 1, PSA 92.83, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIKey: PCXIRNWRIJAIPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 126.47 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.39, ALogP 1.24, HBA 5, HBD 2, PSA 126.64, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c1
InChIKey: YNFOLILQKBBXEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 231.41 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.44, ALogP 1.85, HBA 5, HBD 3, PSA 135.43, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1CNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MEBJPYOZQQKOPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 258.84 nM (pChEMBL 6.590000152587891)
Descriptors: MW 354.86, ALogP 2.33, HBA 4, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CNC2CC(=O)N(c3cccc(Br)c3)C2=O)cc1
InChIKey: LDMWUUPBLBFGSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 36.13 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.3, ALogP 1.52, HBA 5, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NWKIKRYRNPYMHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 120.13 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.39, ALogP 1.96, HBA 5, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)C1
InChIKey: ASVVGQURNHNITH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 253.28, ALogP 0.45, HBA 4, HBD 1, PSA 92.83, QED 0.83
Compound (SMILES): N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: HFCJAKGWADMYJC-HAQNSBGRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.38, ALogP 2.29, HBA 6, HBD 2, PSA 95.21, QED 0.72
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: AJFDBHJWPGNNPF-MGCOHNPYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 314.35, ALogP 2.15, HBA 6, HBD 2, PSA 97.72, QED 0.76
Compound (SMILES): CC(C)CC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: KBIOXAMJWIQCDK-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 340.43, ALogP 2.95, HBA 5, HBD 2, PSA 88.49, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: TVVCYONNWZJIJD-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 342.4, ALogP 2.93, HBA 6, HBD 2, PSA 97.72, QED 0.75
Compound (SMILES): COC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: MAOJWRIAIOAPKQ-RKDXNWHRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.32, ALogP 1.76, HBA 6, HBD 2, PSA 97.72, QED 0.75
Compound (SMILES): c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1
InChIKey: FTLROPWDJQBELG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 332.41, ALogP 3.14, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: BSDAVOOPCQRDNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 295.35, ALogP 1.86, HBA 6, HBD 1, PSA 86.42, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: SAKCDYZVSDEMRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 320.38, ALogP 0.9, HBA 6, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): c1cncc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)c1
InChIKey: LCRYPUUOTORNEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.4, ALogP 2.54, HBA 6, HBD 1, PSA 75.52, QED 0.62
Compound (SMILES): CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1
InChIKey: AATBKSLPLAFVJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 334.41, ALogP 1.08, HBA 6, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: BOSVNYKKFYBKJG-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 256.31, ALogP 1.75, HBA 5, HBD 2, PSA 85.41, QED 0.69
Compound (SMILES): O[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: RCVCCGGWXOBZLD-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 257.3, ALogP 1.78, HBA 5, HBD 2, PSA 79.62, QED 0.7
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: COGIAVJREKAVDL-SNVBAGLBSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 309.33, ALogP 1.38, HBA 6, HBD 1, PSA 103.49, QED 0.77
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed in Escherichia coli BL21 (DE3) cells by qPCR assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 543.62, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CC(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HCNHNBLSNVSJTJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 214.26, ALogP 3.25, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)n1
InChIKey: VOMILUPVYJHBMC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.42, ALogP 2.91, HBA 6, HBD 2, PSA 83.04, QED 0.72
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)n1
InChIKey: TZYZYEHSCMXUFK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.45, ALogP 2.78, HBA 7, HBD 2, PSA 92.27, QED 0.72
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIKey: PVTFEAGMCGMRRS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of CaV1.2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.32, ALogP 3.42, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CNc1nc(-c2ccccc2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: VXEBYYIBCRVIML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.5, ALogP 4.13, HBA 6, HBD 2, PSA 83.04, QED 0.56
Compound (SMILES): Cc1nc(N(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: MRNZGPHTJGXLIK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.45, ALogP 2.8, HBA 6, HBD 1, PSA 74.25, QED 0.8
Compound (SMILES): Cc1nc(NC(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: JQHCYQUHJQOVNX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.48, ALogP 3.55, HBA 6, HBD 2, PSA 83.04, QED 0.72
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: MVEYHUFYLLSGSR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.49, ALogP 2.57, HBA 7, HBD 1, PSA 83.48, QED 0.73
Compound (SMILES): COCCNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: VCAFWROPVHDKHI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.48, ALogP 2.79, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CNc1cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(C)n1
InChIKey: RTBQCHQUSCVRES-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.44, ALogP 3.38, HBA 5, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): CNc1cc(C)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: HAHVDBKHQBUXEI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.45, ALogP 3.98, HBA 4, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)n1
InChIKey: JKZIOOYJOLTGOX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.43, ALogP 2.65, HBA 7, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: JXPKVUBSJSCTLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 2, PSA 89.52, QED 0.63
Compound (SMILES): CNc1nc(NC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: NISUNIYWKLJOMA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.44, ALogP 2.51, HBA 7, HBD 3, PSA 95.07, QED 0.66
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: BUWQYHYHSQTERY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.43, ALogP 2.77, HBA 6, HBD 2, PSA 83.04, QED 0.79
Compound (SMILES): CCc1nc(NC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIKey: SEBKLSNTRNFDMI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.45, ALogP 3.03, HBA 6, HBD 2, PSA 83.04, QED 0.74
Compound (SMILES): Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O
InChIKey: YMTYZTXUZLQUSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: MPAZWRVTQIDWSL-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 546.72, ALogP 2.71, HBA 9, HBD 2, PSA 126.29, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: INYGRZCFSWSMOQ-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 547.71, ALogP 1.77, HBA 9, HBD 2, PSA 129.53, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIKey: XGTBIGDWHOVXDS-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 536.66, ALogP 2.26, HBA 9, HBD 2, PSA 136.25, QED 0.47
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CO)CC5)cccc43)n2)CC1
InChIKey: NGOYZSBSNHRWEM-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 527.65, ALogP 1.33, HBA 9, HBD 3, PSA 132.69, QED 0.42
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2cnn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: SSWFFPALFQMQLE-QAQDUYKDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.6, ALogP 2.54, HBA 9, HBD 2, PSA 113.24, QED 0.58
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: VUQJMYORHRVTLM-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.61, ALogP 3.15, HBA 8, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: GKDIRDHQIHCEGG-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 510.66, ALogP 3.29, HBA 8, HBD 2, PSA 109.22, QED 0.52
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@](C)(O)CC3)n2)CC1
InChIKey: GZFOTMBQLVXWAV-HMRCJKRNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 483.64, ALogP 3.54, HBA 8, HBD 2, PSA 100.35, QED 0.57
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: DICUPAQYEVZWMP-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.68, ALogP 3.97, HBA 9, HBD 1, PSA 106.42, QED 0.46
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)CC1
InChIKey: BKDFUBKUTUBYSW-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 580.76, ALogP 3.39, HBA 9, HBD 2, PSA 120.66, QED 0.46
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: IDYCTSRIESQCJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 639.33, ALogP 10.87, HBA 4, HBD 3, PSA 66.05, QED 0.1
Compound (SMILES): NCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LKSHTRXNBWUALR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 0.604 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.97, ALogP 5.87, HBA 3, HBD 2, PSA 50.94, QED 0.51
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: JIONKALOKBZGKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 598.19, ALogP 7.26, HBA 5, HBD 4, PSA 95.15, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: YDQYIAXXCQRXAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 612.22, ALogP 7.65, HBA 5, HBD 4, PSA 95.15, QED 0.12
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XWGBBESHNNQHBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 0.299 nM (pChEMBL 9.520000457763672)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: KNXIYURWALEHNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 555.17, ALogP 8.53, HBA 4, HBD 3, PSA 66.05, QED 0.16
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XXELTVDCSCBVQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 626.25, ALogP 8.04, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: PNWRLRLEZRJJMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: LLTBLDGGEZETHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 668.33, ALogP 9.21, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: YJNLZKNMMIUXMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 569.19, ALogP 8.92, HBA 4, HBD 3, PSA 66.05, QED 0.15
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): FC(F)c1nc2c(OCCN3CCOCC3)cccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: QWXMIWGVRDPXHK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.58, ALogP 1.53, HBA 12, HBD 0, PSA 103.13, QED 0.41
Compound (SMILES): NCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GGMKDASHUMEVNZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.52, ALogP 1.55, HBA 11, HBD 1, PSA 116.68, QED 0.47
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XCWUPAKUQSCUGQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 518.57, ALogP 2.15, HBA 11, HBD 0, PSA 93.9, QED 0.39
Compound (SMILES): FC(F)c1nc2c(OCCCN3CCOCC3)cccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JXXGDTMRTPIXCH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 560.61, ALogP 1.92, HBA 12, HBD 0, PSA 103.13, QED 0.36
Compound (SMILES): CN(C)CC(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: IOTIUGYNYBMKTG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.57, ALogP 1.12, HBA 12, HBD 1, PSA 114.13, QED 0.43
Compound (SMILES): OC(COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1)CN1CCOCC1
InChIKey: CSAWVAZRNMMTSW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 576.61, ALogP 0.89, HBA 13, HBD 1, PSA 123.36, QED 0.39
Compound (SMILES): CN(C)CCNc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GBBTUGFVODHLMQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 503.56, ALogP 1.79, HBA 11, HBD 1, PSA 96.7, QED 0.49