lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human DDR2
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-independent human A549 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 24740 nM (pChEMBL 4.610000133514404)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4R (unknown origin) by camp reporter assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) in presence of ATP
Measurement: IC50 = 12510 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) in presence of ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) in presence of ATP
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): COc1ccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: HBGOJLPUGWUXFV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]androstenedione as substrate by 3H2O method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LZRGPVBUCASWQB-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human recombinant PDE1B expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.88, ALogP 3.74, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: VIZLOCIWSKXQJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor assessed as acetylcholine response
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 295.8, ALogP 3.04, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to human c-Kit
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to human c-Kit
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to human c-Kit
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-independent human RKO cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 26270 nM (pChEMBL 4.579999923706055)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK1/ERK2 (unknown origin)
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK1/ERK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MAP3K9 (unknown origin) in presence of ATP
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MAP3K9 (unknown origin) in presence of ATP
Measurement: IC50 = 13430 nM (pChEMBL 4.869999885559082)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MAP3K9 (unknown origin) in presence of ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LZRGPVBUCASWQB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.88, ALogP 3.74, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: VIZLOCIWSKXQJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor assessed as acetylcholine response
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 295.8, ALogP 3.04, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human ABL1
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human ABL1
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human ABL1
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-independent human HEK293 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 38260 nM (pChEMBL 4.420000076293945)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of CAMK1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) in presence of ATP
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) in presence of ATP
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) in presence of ATP
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) in presence of ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LZRGPVBUCASWQB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 393.88, ALogP 3.74, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: VIZLOCIWSKXQJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 295.8, ALogP 3.04, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 768.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-pNA as substrate preincubated for 20 mins followed by substrate addition and further incubated for 90 mins by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LZRGPVBUCASWQB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the hPDE2A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10 μl of hPDE2A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 10 M cGMP and 0.01 μCi 3H-cGMP. The reaction was incubated for 45 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA scintillation proximity assay) beads supplemented with 200 mM ZnCl2. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value subtracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 393.88, ALogP 3.74, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: VIZLOCIWSKXQJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 295.8, ALogP 3.04, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 25.96 nM (pChEMBL 7.590000152587891)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 83.87 nM (pChEMBL 7.079999923706055)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-pNA as substrate preincubated for 20 mins followed by substrate addition and further incubated for 90 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human recombinant His6 tagged CDK6/Cyclin D3 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 = 17260 nM (pChEMBL 4.760000228881836)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin) in presence of ATP
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LYN using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 3534 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LYN using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 15150 nM (pChEMBL 4.820000171661377)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LYN using poly[Glu:Tyr] (4:1) peptide substrate
Measurement: IC50 = 45420 nM (pChEMBL 4.340000152587891)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK1/ERK2 (unknown origin)
Measurement: IC50 = 14190 nM (pChEMBL 4.849999904632568)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK1/ERK2 (unknown origin)
Measurement: IC50 = 15950 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71