lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: AUWCRYUPRHMNCJ-AREMUKBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 468.47, ALogP 2.05, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): CN(C)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIKey: DJAICIVAVSHFRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.35, ALogP 2.64, HBA 7, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): CN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: ZGFGFQUPXGGIOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.35, ALogP 2.64, HBA 7, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): Cc1cc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n[nH]1
InChIKey: WECVVDLKMBWACI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 347.44, ALogP 4.78, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-n2cncn2)cc1
InChIKey: BEVYWBNCINQJQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 314.37, ALogP 2.52, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-n2nccn2)cc1
InChIKey: KHIAZVHADWMRSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 2.52, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1
InChIKey: QKMKOMRCKPTJNA-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.49, ALogP 3.23, HBA 6, HBD 3, PSA 89.27, QED 0.63
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc(CO)c3)sc12
InChIKey: YNQHLQYVIDIBNI-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.49, ALogP 2.72, HBA 6, HBD 4, PSA 100.27, QED 0.54
Compound (SMILES): Cc1c2ccnc(-c3ccccc3)c2cc2c1[nH]c1ccccc12
InChIKey: ORUPXFHZHTYMFL-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 308.38, ALogP 5.84, HBA 1, HBD 1, PSA 28.68, QED 0.41
Compound (SMILES): c1ccc2c(-c3ccsc3)c3c(ccc4ccccc43)cc2c1
InChIKey: FJWVAKJBVCNSHF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 310.42, ALogP 6.87, HBA 1, HBD 0, PSA 0, QED 0.23
Compound (SMILES): CN(CCc1ccccn1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: JLVXUVJNMZBXSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.4, ALogP 4.33, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): Cc1ccc(C(=N)c2ccccc2Cc2cccc3ccccc23)c2ccccc12
InChIKey: KWMDFXCWUUOHPX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.51, ALogP 7.31, HBA 1, HBD 1, PSA 23.85, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1
InChIKey: VEAZSBOEIZAMHH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.93, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2CCC(N3CCCCC3)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: QOGBCJRXYIXXHR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.08, ALogP 6.57, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NC(C)Cc4noc(C)n4)cc(C)nc23)c(C)c1
InChIKey: MSOMZUDREVYDGN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.49, ALogP 4.06, HBA 8, HBD 1, PSA 90.37, QED 0.52
Compound (SMILES): CCC(Nc1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12)c1nc(C)no1
InChIKey: PBRQNCRJFWIHTN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.52, ALogP 4.04, HBA 9, HBD 1, PSA 97.27, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)cc3)NC(=O)NC1=O)C2
InChIKey: AOGLMYLOFXJKAD-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 393.37, ALogP 1.42, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(F)c3)NC(=O)NC1=O)C2
InChIKey: GMRHTWNZRNDTLI-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 393.37, ALogP 1.42, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): Nc1nc(Nc2cccnc2)nn1C(=O)c1c(F)cccc1F
InChIKey: OAKPDANQZXYWES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.27, ALogP 1.97, HBA 7, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3)n2)c1
InChIKey: IMMOFEGLUVPBQS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 2.47, HBA 8, HBD 2, PSA 112.13, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2N2CCOC2=O)cc1
InChIKey: JXSJAJUZRYNVGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.38, ALogP 2.89, HBA 5, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2n[nH]c(C(F)(F)F)n2)cc1
InChIKey: WKKHWEMTBODBGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.37, ALogP 3.74, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2n[nH]c(N)n2)cc1
InChIKey: AFCVEHHRQVGWID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.39, ALogP 2.31, HBA 6, HBD 3, PSA 105.92, QED 0.67
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc4sccc4c3)sc12
InChIKey: WDVGWSZBYFZUQJ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.55, ALogP 4.44, HBA 6, HBD 3, PSA 80.04, QED 0.47
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12
InChIKey: UAGWTAMFBPJAMU-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.56, ALogP 5.02, HBA 6, HBD 3, PSA 89.27, QED 0.39
Compound (SMILES): c1ccc2sc(-c3c4ccccc4cc4ccc5ccccc5c34)cc2c1
InChIKey: SJVMNTJUTHEADO-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.48, ALogP 8.03, HBA 1, HBD 0, PSA 0, QED 0.21
Compound (SMILES): Oc1ccccc1C(=NNc1ccccc1)c1ccccc1O
InChIKey: YZUKVOKQRHDWBG-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.35, ALogP 3.96, HBA 4, HBD 3, PSA 64.85, QED 0.5
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC(N3CCCCC3)CC2)c(Cl)c1)c1ccccc1
InChIKey: WJCNUUYTAXRACE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 440.03, ALogP 5.71, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2CCC(N3CCCCC3)CC2)c(Cl)c1)C1(c2ccccc2)CCC1
InChIKey: OVDWLFCXCHIGBW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.04, ALogP 5.86, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): COc1cccc2c(C(=O)N3CCN4CCCC[C@@H]4C3)cn(CC3CCCCC3)c12
InChIKey: NTIFEVGVXWYYHK-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1cccc2c(C(=O)N3CCN4CCCC[C@H]4C3)cn(CC3CCCCC3)c12.Cl
InChIKey: HKTAIRAIGRBEIO-BDQAORGHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): CCC(Nc1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12)c1nc(C)no1
InChIKey: OVEINYPAMNLCHO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.49, ALogP 4.28, HBA 9, HBD 1, PSA 99.6, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3F)NC(=O)NC1=O)C2
InChIKey: LZAWUKXXZFCEMY-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 393.37, ALogP 1.42, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): COc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
InChIKey: VRGMRKNAXIYVGL-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 405.41, ALogP 1.29, HBA 5, HBD 2, PSA 96.97, QED 0.59
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3F)n2)c1
InChIKey: XUADBUYNWROMGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 369.36, ALogP 2.61, HBA 8, HBD 2, PSA 112.13, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: GKGVDRJVJTWHIB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.36, ALogP 3.49, HBA 8, HBD 2, PSA 112.13, QED 0.61
Compound (SMILES): Clc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1
InChIKey: PNBHNKBOEHRMPV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 >= 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 315.8, ALogP 6.22, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2cn(C)cn2)cc1
InChIKey: RYGONSQYUUISGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 327.41, ALogP 3.34, HBA 5, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2ncco2)cc1
InChIKey: KSZHRLGDJPCAID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 3.59, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2c[nH]c(C)n2)cc1
InChIKey: LFLTYJDEZSLZGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 327.41, ALogP 3.64, HBA 4, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc4[nH]ccc4c3)sc12
InChIKey: AWSAGSBNESXGHZ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.5, ALogP 3.71, HBA 5, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc4cc[nH]c4c3)sc12
InChIKey: ARTNHUYDHSURKN-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.5, ALogP 3.71, HBA 5, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): COc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)c3c(c2cc1OC)CNC3=O
InChIKey: LXPGOZAAMPJFEA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.44, ALogP 3.79, HBA 6, HBD 1, PSA 75.25, QED 0.67
Compound (SMILES): Cc1cccc(C(C)(C)C(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)c(Cl)c2)c1
InChIKey: MYFUPUVJZDTVAD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.06, ALogP 6.02, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC(N3CCCCC3)CC2)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIKey: BPGOSRQFTCQNCB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.03, ALogP 6.73, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): COc1cccc2c(C(=O)N3CCN4CCC[C@@H]4C3)cn(CC3CCCCC3)c12
InChIKey: VFZFMQYNVZKWNF-LJQANCHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.55, ALogP 4.15, HBA 4, HBD 0, PSA 37.71, QED 0.78
Compound (SMILES): COc1cccc2c(C(=O)N3CCN4CCC[C@H]4C3)cn(CC3CCCCC3)c12.Cl
InChIKey: MIILUVBXPPKGDE-FYZYNONXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.55, ALogP 4.15, HBA 4, HBD 0, PSA 37.71, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)N2CCCCC2)cc1OC
InChIKey: PPMHQBISMUKOLP-SOFGYWHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 3.08, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)NCCO)cc1OC
InChIKey: SYNHSNBHAZTNRH-HWKANZROSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 1.17, HBA 5, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(C)C)c3)NC(=O)NC1=O)C2
InChIKey: LFJWTKGLUHCQQL-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.47, ALogP 2.4, HBA 4, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C)c3)NC(=O)NC1=O)C2
InChIKey: LUWQGOYLKPARQB-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 389.41, ALogP 1.59, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccc(N(C)C)cc3)n2)c1
InChIKey: QHVZRSACWOIYKS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.44, ALogP 2.54, HBA 9, HBD 2, PSA 115.37, QED 0.61
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccco3)n2)c1
InChIKey: DKLCJNSLAHTVMY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.33, ALogP 2.06, HBA 9, HBD 2, PSA 125.27, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIKey: JADCWKQUSAMNLF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 >= 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 329.83, ALogP 6.53, HBA 1, HBD 0, PSA 12.89, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2cnccn2)cc1
InChIKey: RVEHZFOKUTZKBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1ccsc1-c1nnc[nH]1
InChIKey: MGGUVSLBKUKUGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.39, ALogP 3.26, HBA 5, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1ccsc1-c1cscn1
InChIKey: FFPJBQIHDBPVHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.46, ALogP 4.6, HBA 5, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCCC1
InChIKey: DFMOKZMVVGNGJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.9, ALogP 4.62, HBA 3, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3F)sc12
InChIKey: WALAZKGCOOBYMC-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.44, ALogP 3.5, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)c(F)c3)sc12
InChIKey: GHMSTTWSEVINEG-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.9, ALogP 4.02, HBA 5, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): COc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)c3c(c2cc1OC)CNC3
InChIKey: AECCJUJXNOJGBB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.46, ALogP 4.15, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): CC(=O)O.Cc1cc(NCCCCCCNc2cc(C)nc3ccc(N)cc23)c2cc(N)ccc2n1
InChIKey: LSRAVPLRIOILDT-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.58, ALogP 5.65, HBA 6, HBD 4, PSA 101.88, QED 0.2
Compound (SMILES): c1ccc2cc(-c3cc(-c4cc(-c5ccc6ccccc6c5)on4)no3)ccc2c1
InChIKey: MDCYFLAZVPQFHT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.43, ALogP 6.97, HBA 4, HBD 0, PSA 52.06, QED 0.33
Compound (SMILES): O=C(Nc1ccc(N2CCC(N3CCCCC3)CC2)c(Cl)c1)C(c1ccccc1)c1ccccn1
InChIKey: ZXZKBILOKRHPGH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 489.06, ALogP 5.96, HBA 4, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): CCNC1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1
InChIKey: VPQLBQCWPABRAT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.97, ALogP 4.83, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@H]4CCCN4C[C@H]3C)cn(CC3CCCCC3)c12.Cl
InChIKey: QNRFAYBLRUYEFW-OVAHNPOGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H]4CCCN4C[C@@H]3C)cn(CC3CCCCC3)c12
InChIKey: GZKSAQUUENNDEG-ICSRJNTNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)Nc2ccc(O)cc2)cc1
InChIKey: GWNPSNDHGBCAFF-FARCUNLSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 3.4, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)N1CCCCC1
InChIKey: JOYHOQJUESUNDM-PKNBQFBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)NCCO
InChIKey: RQVUMULNDKKRDG-SOFGYWHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 2.31, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C)NC(=O)NC1=O)C2
InChIKey: QCVXMNJEVPBACX-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.41, ALogP 1.59, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C#N)c3)NC(=O)NC1=O)C2
InChIKey: WVQWBJZMWQUZLL-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 400.39, ALogP 1.15, HBA 5, HBD 2, PSA 111.53, QED 0.59
Compound (SMILES): COC(=O)c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIKey: ZMICCBVROLVEBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.37, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1nc[nH]n1
InChIKey: CCEORUFGHAKXQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.38, ALogP 2.66, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): Cn1ncnc1-c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIKey: UIDLYPCNTOHNOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.41, ALogP 2.67, HBA 7, HBD 1, PSA 85.59, QED 0.61
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: LVXCQSLVHKIHFR-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.88, ALogP 3.49, HBA 5, HBD 3, PSA 80.04, QED 0.65
Compound (SMILES): NC(=O)c1cnc(NC2CNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: CXMVUUCLUCKWBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.85, ALogP 3.1, HBA 5, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(C(F)(F)F)cc3)sc12
InChIKey: HTXWRTSJPYJHNQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.46, ALogP 4.24, HBA 5, HBD 3, PSA 80.04, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1
InChIKey: MBKOMAZNHTVKCU-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.56, ALogP 2.63, HBA 7, HBD 3, PSA 114.18, QED 0.57
Compound (SMILES): CCn1c2ccccc2c2cc(N)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc21
InChIKey: WTQFEDKUNFYXPZ-GHVJWSGMSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.39, ALogP 5.72, HBA 6, HBD 1, PSA 98.81, QED 0.22
Compound (SMILES): Cn1cc/c(=N\N=c2/ccn(C)c3ccccc23)c2ccccc21
InChIKey: NZJOSTCMDPAPOD-KSTNYAOJSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.39, ALogP 3.09, HBA 4, HBD 0, PSA 34.58, QED 0.48
Compound (SMILES): CC(C)NC1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1
InChIKey: AKLVTHKWZDHWGM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 413.99, ALogP 5.22, HBA 3, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): CCCNC1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1
InChIKey: MTLNHBWTMPTTGW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.99, ALogP 5.22, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@H]4CCCN4C[C@@H]3C)cn(CC3CCCCC3)c12.Cl
InChIKey: QNRFAYBLRUYEFW-VKLKMBQZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H]4CCCN4C[C@H]3C)cn(CC3CCCCC3)c12.Cl
InChIKey: QNRFAYBLRUYEFW-VDWUQFQWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)Nc1ccc(O)cc1
InChIKey: YKCGVZLOUWPCIB-UXBLZVDNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 4.55, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)NC1CC1
InChIKey: YCZXIDYLPDMJNU-UXBLZVDNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.48, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CCOC(=O)CNC(=O)CCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: ZHODJNPRVCPMFG-CSKARUKUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 2.88, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(N)=O)c3)NC(=O)NC1=O)C2
InChIKey: WVNBFDNHAXDOOB-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 418.41, ALogP 0.38, HBA 5, HBD 3, PSA 130.83, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)=O)cc3)NC(=O)NC1=O)C2
InChIKey: KSSYTEDVQNYYGE-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 418.41, ALogP 0.38, HBA 5, HBD 3, PSA 130.83, QED 0.49
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(OC)cc1
InChIKey: KMRBJGTWVOAUNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.36, ALogP 2.72, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIKey: WHORUVUQHFFPNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 352.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(-n2ccnc2)cc1
InChIKey: NVJSHBLBHMSEFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.39, ALogP 2.9, HBA 6, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cnccn1
InChIKey: ALHGQWSWTWVNNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.4, ALogP 3.33, HBA 6, HBD 1, PSA 80.66, QED 0.61
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cscn1
InChIKey: BGGSTZPBQKGLOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 352.44, ALogP 4, HBA 6, HBD 1, PSA 67.77, QED 0.6
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)N1CCCC[C@H](N)C1
InChIKey: MNBNRGSPKFNOBE-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 392.91, ALogP 3.51, HBA 4, HBD 3, PSA 101.45, QED 0.74
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCCNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: MWHUUAKGJZMKLG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.94, ALogP 4.27, HBA 5, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1
InChIKey: GGDINBVCDGNASK-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.47, ALogP 3.1, HBA 6, HBD 3, PSA 103.83, QED 0.65
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12
InChIKey: KAMUHXLQJMLNMI-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.45, ALogP 3.37, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): COc1ccc(/C(C#N)=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: TWQVQTHANQGUMN-DHDCSXOGSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.36, ALogP 3.79, HBA 5, HBD 0, PSA 60.71, QED 0.6