lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: JMBMSWDEPYGPCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.28, ALogP 4.83, HBA 5, HBD 3, PSA 108.63, QED 0.37
Compound (SMILES): CS(=O)(=O)NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: DOAXPKHKQSQJOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 511.94, ALogP 3.17, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): O=C(CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O)NS(=O)(=O)c1ccccc1
InChIKey: BLBNYYIZOZIMBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 574.01, ALogP 4.6, HBA 7, HBD 3, PSA 134.57, QED 0.25
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(C(C)(C)C)sc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: ACCBVUFBGZWJHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.13, ALogP 5.86, HBA 7, HBD 2, PSA 81.06, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(-c4ccccc4)sc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: KNZURVKYSJPDKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.12, ALogP 6.22, HBA 7, HBD 2, PSA 81.06, QED 0.24
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)n2Cc2ccccc2)c(S)cc1Cl
InChIKey: BBJAPEQDZMBFDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 588.56, ALogP 6.88, HBA 7, HBD 2, PSA 81.06, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(-c4ccsc4)sc3c(=O)n2Cc2ccco2)c(S)cc1Cl
InChIKey: WXSZEBNFEMYEPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 550.11, ALogP 5.88, HBA 9, HBD 2, PSA 94.2, QED 0.26
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCc4ccccc4)nc3)c2cc1OC
InChIKey: FSIOLGLMHVNMFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 430.46, ALogP 4.76, HBA 6, HBD 2, PSA 94.6, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)CN4CCCC4)nc3)c2cc1OC
InChIKey: KEGXOZFSDUZGCJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.48, ALogP 3.18, HBA 8, HBD 2, PSA 114.91, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)CN4CCCCC4)nc3)c2cc1OC
InChIKey: FZVITEHDEHGFBR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.51, ALogP 3.57, HBA 8, HBD 2, PSA 114.91, QED 0.54
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4c(F)cccc4F)nc3)c2cc1OC
InChIKey: YNVDGNMISSEEAV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.43, ALogP 4.68, HBA 7, HBD 2, PSA 111.67, QED 0.41
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIKey: OPYGFNJSCUDTBT-PMLPCWDUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.67, ALogP -0.59, HBA 11, HBD 2, PSA 182.48, QED 0.23
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCOCC1
InChIKey: OUKDWNYVCNEMPJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.97, ALogP 3.1, HBA 8, HBD 3, PSA 114.63, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2c(N)ncnc2Nc2ccc(OCc3ccccc3)c(Cl)c2)cc1
InChIKey: RURBVASLDVOVQE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.99, ALogP 5.02, HBA 7, HBD 3, PSA 111.39, QED 0.28
Compound (SMILES): COCCNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: PILVVZXXLLAZDK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 3.41, HBA 7, HBD 3, PSA 111.39, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: VGJXHWMSDLZKOL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.92, ALogP 4.52, HBA 6, HBD 2, PSA 93.37, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)C3Oc4ccccc4O3)cc1)CC2
InChIKey: MOPNQMNIILJCSL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 460.53, ALogP 4.04, HBA 6, HBD 1, PSA 69.26, QED 0.57
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: XMCIIUVWOCNDSA-HSZRJFAPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 533.5, ALogP 3.95, HBA 5, HBD 2, PSA 95.74, QED 0.45
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: MLMQMUQOOFSKQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.32, ALogP 3.88, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIKey: VCBGNDQGKNIBBK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora 1 kinase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 522.48, ALogP 6.2, HBA 7, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCc1nnn[nH]1
InChIKey: FGWIZMZCHKMCBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.87, ALogP 3.46, HBA 7, HBD 3, PSA 125.79, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSc1nnc[nH]1
InChIKey: DMLSEGLMTOIWBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.94, ALogP 4.61, HBA 7, HBD 3, PSA 112.9, QED 0.25
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S+]([O-])c1nnc[nH]1
InChIKey: GSNPQUVDCLTJCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.94, ALogP 3.63, HBA 7, HBD 3, PSA 135.96, QED 0.25
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)c1nnc[nH]1
InChIKey: ADBXTCIYDGSICL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 521.94, ALogP 3.3, HBA 8, HBD 3, PSA 147.04, QED 0.3
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: ZHASVMJSFWOVKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 471.99, ALogP 4.98, HBA 5, HBD 2, PSA 91.92, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cc(Cl)ccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: MUPYIXZIYIPMCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 506.44, ALogP 5.63, HBA 5, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: XZHUYCOGLMLKBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.99, ALogP 3.77, HBA 6, HBD 3, PSA 135.01, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: IOOSMPZWANJLDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 577.09, ALogP 5.92, HBA 6, HBD 3, PSA 121.02, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4)nc3)c2cc1OC
InChIKey: SNBQVLOBDRCPCE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human activated c-Met by PK/LDH coupled kinetic assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.45, ALogP 4.4, HBA 7, HBD 2, PSA 111.67, QED 0.45
Compound (SMILES): COc1ccc(-c2cn[se]c2-c2ccc(OC)cc2)cc1
InChIKey: QSLNOYIPCSNQKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.27
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3ccccc3cc-2c(=O)[nH]1
InChIKey: BBWFTVFLVHVBCD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.29, ALogP 2.18, HBA 4, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIKey: WPGGHFDDFPHPOB-BBWFWOEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 2.97, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)OCc1cccc(F)c1
InChIKey: DDVUCDAKPMYAMU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.91, ALogP 5.53, HBA 7, HBD 2, PSA 99.36, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2c(N)ncnc2Nc2ccc(OCc3ccccc3)c(Cl)c2)cc1
InChIKey: QGRYIZRZEGPOEO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.94, ALogP 5.3, HBA 7, HBD 3, PSA 111.39, QED 0.32
Compound (SMILES): N#Cc1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: DNJLGPOTNUZJMO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.8, ALogP 3.91, HBA 6, HBD 2, PSA 96.85, QED 0.72
Compound (SMILES): NNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: LBJMYNVKLCTMEK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 384.83, ALogP 2.64, HBA 7, HBD 4, PSA 128.18, QED 0.29
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: JJHXPDTVQKWKHA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.5, ALogP 5.47, HBA 7, HBD 3, PSA 91.83, QED 0.35
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: PRKWENWOSOLBBN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.51, ALogP 5, HBA 7, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3)cc1)CC2
InChIKey: WQFANMYSSGNEFC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 416.52, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): CNCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(=O)CC(C)C)CC1
InChIKey: RRLXEAHHAHOECV-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor Asp122Ala mutant
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 533.5, ALogP 3.82, HBA 5, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): COc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1
InChIKey: STMKNDVTNDOWMY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.97, ALogP 4.3, HBA 5, HBD 1, PSA 55.73, QED 0.55
Compound (SMILES): N#Cc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1
InChIKey: ZOJCSYXNGZKDMH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 448.95, ALogP 4.16, HBA 5, HBD 1, PSA 70.29, QED 0.59
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: GIAMAPLWLDNOGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 491.94, ALogP 5.31, HBA 4, HBD 1, PSA 46.5, QED 0.49
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCO
InChIKey: HFSVLFVYELZPSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.38, ALogP 3.04, HBA 5, HBD 3, PSA 91.56, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCO
InChIKey: SOERTZLAXMJFSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.83, ALogP 3.7, HBA 5, HBD 3, PSA 91.56, QED 0.45
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCO
InChIKey: VHUNQCYLHGETMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.27, ALogP 4.35, HBA 5, HBD 3, PSA 91.56, QED 0.41
Compound (SMILES): O=C(O)CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ATWQVWMVBKTFSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.86, ALogP 4.57, HBA 5, HBD 3, PSA 108.63, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCc1nnn[nH]1
InChIKey: VUNCSLBXILQSKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.89, ALogP 3.85, HBA 7, HBD 3, PSA 125.79, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3nc4ccccc4c(=O)[nH]3)c(SCc3ccccc3)cc2Cl)cc1
InChIKey: RYKMHRABGZZVGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 591.11, ALogP 6.23, HBA 6, HBD 3, PSA 121.02, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3nc4ccccc4c(=O)[nH]3)c(SCc3ccccc3)cc2Cl)cc1
InChIKey: LEBRENHNKVEWFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 607.11, ALogP 5.93, HBA 7, HBD 3, PSA 130.25, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: XSCFIODLIICBMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 611.53, ALogP 6.58, HBA 6, HBD 3, PSA 121.02, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: XWCXBSDUNJQEJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 478.02, ALogP 5.04, HBA 6, HBD 2, PSA 91.92, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIKey: AALDLLXQQKNYQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 478.02, ALogP 5.04, HBA 6, HBD 2, PSA 91.92, QED 0.38
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NNC(=O)CCN1CCOCC1
InChIKey: QXIJLZUHVBQWAZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 526, ALogP 2.52, HBA 9, HBD 4, PSA 143.73, QED 0.31
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1-c1nnc(CCN2CCOCC2)o1
InChIKey: ASRPLHQXFWEEDQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.98, ALogP 3.96, HBA 10, HBD 2, PSA 124.45, QED 0.34
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: JTZZSQYMACOLNN-VDWJNHBNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition Assay: The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 μM NS4A cofactor and inhibitor at 30 C. for 10 min, whereupon the reaction was initiated by addition of 0.5 μM substrate. Inhibitors were dissolved in DMSO, sonicated for 30 sec. and vortexed.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 749.96, ALogP 5.25, HBA 10, HBD 2, PSA 156.89, QED 0.29
Compound (SMILES): O=C(Cc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc(C(F)(F)F)c1
InChIKey: USSPDYYDWFNICI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.51, ALogP 5, HBA 7, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: KLMNDRZFWQDVRL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.5, ALogP 4.45, HBA 7, HBD 3, PSA 91.83, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
InChIKey: NVJBRKUSNQZNKX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.53, ALogP 4.75, HBA 7, HBD 3, PSA 91.83, QED 0.43
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: IKTNZHMAWQNOLP-XQZUBTRRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 535.52, ALogP 3.8, HBA 5, HBD 3, PSA 98.9, QED 0.43
Compound (SMILES): CNCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CC(C)C)CC1
InChIKey: AXBQVTBYSIEJPU-XQZUBTRRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor Asp122Ala mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.52, ALogP 3.67, HBA 5, HBD 3, PSA 84.91, QED 0.43
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIKey: KNFCUBWPKYSSNK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.94, ALogP 5.19, HBA 5, HBD 1, PSA 55.73, QED 0.46
Compound (SMILES): CC(c1ccn(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(NC(=O)COc2cccc(Cl)c2)CC1
InChIKey: KECSVTDSTFIBIO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 505.97, ALogP 5.87, HBA 4, HBD 1, PSA 46.5, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCO
InChIKey: WEBHIXATQUSZDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 386.41, ALogP 3.43, HBA 5, HBD 3, PSA 91.56, QED 0.47
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCO
InChIKey: CRVBNCXAAHWSHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 455.3, ALogP 4.74, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): COc1ccccc1-c1cc2c(c3c1C(=O)NC3=O)c1cc(O)ccc1n2CCCO
InChIKey: AOGOZJCRIFBTTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.43, ALogP 3.44, HBA 6, HBD 3, PSA 100.79, QED 0.43
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(=O)c3ccccc3n2C)c(SCc2ccccc2)cc1Cl
InChIKey: QRHWFSJBVHRJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)n[nH]2)c(S)cc1Cl
InChIKey: MKUKUBSCOBAPOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 319.8, ALogP 1.44, HBA 6, HBD 4, PSA 113.76, QED 0.64
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: MEWSLTZRULAUFE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 414.49, ALogP 4.59, HBA 7, HBD 3, PSA 91.83, QED 0.43
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: QVAVMOYDEXISTD-XMMISQBUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 534.53, ALogP 3.76, HBA 5, HBD 3, PSA 104.69, QED 0.43
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: ADXBHAQACCRLQO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.93, ALogP 4.7, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)CC1
InChIKey: MEMBYPTWDIQOBS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 508.92, ALogP 5.66, HBA 5, HBD 1, PSA 63.94, QED 0.43
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccccc1
InChIKey: HWDSXZLYIKESML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: AQGCORFHRDPTIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.41, ALogP 2.93, HBA 5, HBD 3, PSA 114.42, QED 0.46
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: REOQLMWUAQOHPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 433.85, ALogP 3.58, HBA 5, HBD 3, PSA 114.42, QED 0.43
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: OYOJMPGNVNAMBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 468.3, ALogP 4.23, HBA 5, HBD 3, PSA 114.42, QED 0.39
Compound (SMILES): N#CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: WQQQJDAMPWMJLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.84, ALogP 4.62, HBA 5, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: GAROAAIHALTJIR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.39, ALogP 5.75, HBA 7, HBD 3, PSA 91.83, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: VWQOMDPIYKNCFJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 448.94, ALogP 5.24, HBA 7, HBD 3, PSA 91.83, QED 0.37
Compound (SMILES): O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc2cc[nH]c12
InChIKey: UNXQVAHMAHJXJM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.54, ALogP 4.93, HBA 7, HBD 4, PSA 107.62, QED 0.3
Compound (SMILES): O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)NC1CCCCC1
InChIKey: DIGPGAQNZZWPSG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.55, ALogP 4.26, HBA 7, HBD 3, PSA 91.83, QED 0.57
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: NXNRAECHCJZNRF-JBACZVJFSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.58, ALogP 3.64, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): CNCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(N)CC(C)C)CC1
InChIKey: SPMKIPNEUHJQPS-XMMISQBUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor Asp122Ala mutant
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 534.53, ALogP 3.63, HBA 5, HBD 3, PSA 90.7, QED 0.43
Compound (SMILES): COC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: HUKGACBEOZARIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.86, ALogP 4.27, HBA 6, HBD 2, PSA 97.63, QED 0.36
Compound (SMILES): N#CCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: QHQBMNXWJUAAHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.86, ALogP 5.01, HBA 5, HBD 2, PSA 95.12, QED 0.35
Compound (SMILES): COCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: MXVRLIJSNHJYSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 434.88, ALogP 4.74, HBA 5, HBD 2, PSA 80.56, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC(O)CO
InChIKey: UTNPHCAOJSTUCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 436.85, ALogP 3.06, HBA 6, HBD 4, PSA 111.79, QED 0.37
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
InChIKey: DJGAAPFSPWAYTJ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIKey: MVGSNCBCUWPVDA-MFOYZWKCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.42, ALogP 4.03, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): O=C(Nc1cc(CN2CCCC2)cc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: YXEIECLOAMHVCH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 547.63, ALogP 6.06, HBA 8, HBD 3, PSA 95.07, QED 0.25
Compound (SMILES): O=C(Nc1cccc(CCN2CCC2)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: HEUMDSXNTRSQHK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by radiometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.64, ALogP 4.69, HBA 8, HBD 3, PSA 95.07, QED 0.32
Compound (SMILES): O=C(COc1ccc(F)c(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIKey: VZMILDAGQMGANU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 479.45, ALogP 4.54, HBA 4, HBD 1, PSA 46.5, QED 0.51
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIKey: UKENMFLEALPFDN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.89, ALogP 4.53, HBA 4, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): CN(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: GKROVVTVYGBAEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.45, ALogP 3.61, HBA 5, HBD 2, PSA 74.57, QED 0.51
Compound (SMILES): CN(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: CIYVKTDRLOECFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.9, ALogP 4.27, HBA 5, HBD 2, PSA 74.57, QED 0.47
Compound (SMILES): CN(C)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: KELNBNJQBQGRDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 468.34, ALogP 4.92, HBA 5, HBD 2, PSA 74.57, QED 0.42
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCN1CCOCC1
InChIKey: BCPILSQMLBGEMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.49, ALogP 3.38, HBA 6, HBD 2, PSA 83.8, QED 0.47
Compound (SMILES): NCCC(=O)NCCc1c[nH]cn1
InChIKey: ANRUJJLGVODXIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 182.23, ALogP -0.58, HBA 3, HBD 3, PSA 83.8, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)OCC(Cl)(Cl)Cl)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: DINDUEXSAMHHDB-ARDBEANASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.97, ALogP 6.69, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CN1C[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@@H]3C1=O
InChIKey: PQSIXDAWRTXGGA-SFXHKCFJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 356.55, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(=O)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: YLAZTJOMKRZOCO-IRJMEDETSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 342.53, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: SMOKXAYUYIKLDV-HARDVPCQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.61, ALogP 4.73, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1
InChIKey: BGUOULYMBRTBAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 475.93, ALogP 4.04, HBA 6, HBD 2, PSA 83.8, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1
InChIKey: CHWPHNBDPFZHBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 510.38, ALogP 4.69, HBA 6, HBD 2, PSA 83.8, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCn1ccnc1
InChIKey: ARBSTLGRZNKZRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.44, ALogP 3.95, HBA 6, HBD 2, PSA 89.15, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCn1ccnc1
InChIKey: AYQQJJCXYWRTDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.89, ALogP 4.6, HBA 6, HBD 2, PSA 89.15, QED 0.39
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: MUCRYNWJQNHDJH-OADIDDRXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate release from glucose-1-phosphate
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 454.7, ALogP 7.3, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): Fc1ccc(-c2cnc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)[nH]2)cc1
InChIKey: QUNKIBBCFRVCCE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 468.5, ALogP 6.4, HBA 3, HBD 1, PSA 36.85, QED 0.34
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)C6CC6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: LCZAZRCQHQJMDO-CVFFWCAWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.65, ALogP 5.12, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: BGHMFFCWINSZMO-YTLNYRDXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.69, ALogP 5.89, HBA 3, HBD 0, PSA 47.34, QED 0.51
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5cc[nH]c5c4)cnc3c12
InChIKey: YYFOGNITDRWPJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 361.43, ALogP 3.54, HBA 6, HBD 1, PSA 66.81, QED 0.52
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCn1ccnc1
InChIKey: PNTYTKGROPLTAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 491.33, ALogP 5.25, HBA 6, HBD 2, PSA 89.15, QED 0.34
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: XPXBNZVQUPUXHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.45, ALogP 3.66, HBA 5, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZVUWIVSUGDFQFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.9, ALogP 4.31, HBA 5, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: WEIYKGMSZPBORY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.34, ALogP 4.97, HBA 5, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): N#C/C(=C\c1cccnc1)c1nc2ccccc2[nH]1
InChIKey: FFRPRCXHZNQCIA-XYOKQWHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71