lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cc(Sc2nc3ccccc3[nH]2)cs1
InChIKey: SSERHUGYONZSKK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.61, ALogP 5.84, HBA 7, HBD 3, PSA 99.87, QED 0.3
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Sc2nc3ccccc3[nH]2)c1
InChIKey: VJNJEWQHBPZCJD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.58, ALogP 5.78, HBA 6, HBD 3, PSA 99.87, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Sc2nc3ccccc3[nH]2)n1
InChIKey: OCUFXJXMNYQAIM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.57, ALogP 5.18, HBA 7, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccnc(Sc2nc3ccccc3[nH]2)c1
InChIKey: GYQCYDOLBHCMNM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.57, ALogP 5.18, HBA 7, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIKey: YXMQIWJYPNBZJS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of poly-histidine tagged full length recombinant aurora B (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.51, ALogP 5.42, HBA 6, HBD 3, PSA 109.1, QED 0.34
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIKey: YXMQIWJYPNBZJS-QFIPXVFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A auto-phosphorylation in human HCT116 cells after 4 hrs by Western blot analysis
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 468.51, ALogP 5.42, HBA 6, HBD 3, PSA 109.1, QED 0.34
Compound (SMILES): Cc1ccc2c(=O)cc(N3CCOCC3)oc2c1-c1cccc2c1sc1ccccc12
InChIKey: DIZNZBSYZPTCOO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.53, ALogP 5.97, HBA 5, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)C)c2)C1
InChIKey: UAOJUVSUWLARMX-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 248.37, ALogP 1.95, HBA 4, HBD 2, PSA 40.19, QED 0.84
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NCC(C)C)c2)C1
InChIKey: UAOJUVSUWLARMX-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 248.37, ALogP 1.95, HBA 4, HBD 2, PSA 40.19, QED 0.84
Compound (SMILES): CCCCNc1cc(N2CC[C@@H](NC)C2)ccn1
InChIKey: LXTSAPHWFHGYGW-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 248.37, ALogP 2.09, HBA 4, HBD 2, PSA 40.19, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CCCC3)c2)C1
InChIKey: FYWWTWHYFTWIRD-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.38, ALogP 2.23, HBA 4, HBD 2, PSA 40.19, QED 0.87
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CCCC3)c2)C1
InChIKey: FYWWTWHYFTWIRD-ZDUSSCGKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.38, ALogP 2.23, HBA 4, HBD 2, PSA 40.19, QED 0.87
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CC4CCC3C4)c2)C1
InChIKey: WGDVNAMQYXMAJQ-SWAPUOLTSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.48, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CC4CCC3C4)c2)C1
InChIKey: WGDVNAMQYXMAJQ-JNJRBNHSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.48, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): CC(C)Nc1nccc(N2CCN(C)CC2)n1
InChIKey: FLAJYPXDGOGNFQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 235.33, ALogP 1.05, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): CC(C)CNc1nccc(N2CCN(C)CC2)n1
InChIKey: RMJYXDNBHRKGCM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 249.36, ALogP 1.3, HBA 5, HBD 1, PSA 44.29, QED 0.87
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)C)n2)C1
InChIKey: ROOXXUYZFBALHV-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CCCCNc1nccc(N2CCN(C)CC2)n1
InChIKey: QLBSQTJGCWXOKH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 249.36, ALogP 1.44, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): CCCCNc1nccc(N2CC[C@@H](NC)C2)n1
InChIKey: FMAHIXYZGXPWMZ-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 249.36, ALogP 1.49, HBA 5, HBD 2, PSA 53.08, QED 0.75
Compound (SMILES): CN1CCN(c2ccnc(NC3CCCC3)n2)CC1
InChIKey: YESREZYFRANQPJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 261.37, ALogP 1.58, HBA 5, HBD 1, PSA 44.29, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CCCC3)n2)C1
InChIKey: OKIQJSAUFFVQPX-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 261.37, ALogP 1.63, HBA 5, HBD 2, PSA 53.08, QED 0.86
Compound (SMILES): CN1CCN(c2ccnc(NC3CC4CCC3C4)n2)CC1
InChIKey: IVFQODBYXHLMLR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 287.41, ALogP 1.83, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CC4CCC3C4)n2)C1
InChIKey: NZJVXVCSPDDULP-WCFLAILDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CC4CCC3C4)n2)C1
InChIKey: NZJVXVCSPDDULP-RFPFOJJUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NCC(C)C)c2)C1
InChIKey: UDERFTNWMWSEFW-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NC3CCCC3)c2)C1
InChIKey: QLDXTDXXBCKZJH-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 261.37, ALogP 1.63, HBA 5, HBD 2, PSA 53.08, QED 0.86
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NC3CC4CCC3C4)c2)C1
InChIKey: ACKWPAAIJCHTIB-PYYBWGNESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CN[C@H]1CCN(c2cnnc(NC3CC4CCC3C4)c2)C1
InChIKey: ACKWPAAIJCHTIB-WRSKWOSUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85 (unknown origin) incubated for 1 hr in presence of gamma[33P]ATP by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): CN(C)c1ccc(-c2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1
InChIKey: IPPNJZWFNCNYSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 303.37, ALogP 3.69, HBA 3, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): Cn1cc(-c2c[nH]c3ncc([C@H]4CC[C@H](N5CCOCC5)CC4)cc23)cn1
InChIKey: BCIAPPMPZKEHOE-RZDIXWSQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 365.48, ALogP 3.32, HBA 5, HBD 1, PSA 58.97, QED 0.77
Compound (SMILES): Cn1cc(-c2c[nH]c3ncc([C@H]4CC[C@H](N5CCCOCC5)CC4)cc23)cn1
InChIKey: CDHZIFBQYVOWNY-RUCARUNLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.51, ALogP 3.71, HBA 5, HBD 1, PSA 58.97, QED 0.75
Compound (SMILES): O=C(NCCN1CCN(C2CCC2)CC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: JNEVMXDLGBKOSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.09, ALogP 5.32, HBA 6, HBD 2, PSA 65.43, QED 0.32
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC
InChIKey: MTFAYLZZDJGFGV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.54, ALogP 5.1, HBA 7, HBD 3, PSA 115.74, QED 0.31
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ccccc3nc21
InChIKey: SZHHSFHOIDCNLD-JXAWBTAJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 247.26, ALogP 2.84, HBA 4, HBD 1, PSA 58.37, QED 0.38
Compound (SMILES): O=C(O/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccco1
InChIKey: WBSWWONMTZEOGS-NKFKGCMQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.33, ALogP 3.81, HBA 6, HBD 0, PSA 77.58, QED 0.36
Compound (SMILES): COc1ccc(C(=O)O/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1OC
InChIKey: VMVANPCSWYULOT-QYQHSDTDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.42, ALogP 4.24, HBA 7, HBD 0, PSA 82.9, QED 0.33
Compound (SMILES): COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2
InChIKey: MBZXMVKLFZXZRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by JIP-FP displacement assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 684.79, ALogP 4.68, HBA 8, HBD 4, PSA 163.98, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YFRXAAWSVLQGDR-FNORWQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr incubation
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VZEONOGFXYTZGT-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in human A375 cells after 1 hr incubation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
InChIKey: RADRIIWGHYFWPP-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
InChIKey: OCZDPFMSAKKNRH-OQLLNIDSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in human A375 cells after 1 hr incubation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 608.71, ALogP 6.51, HBA 8, HBD 3, PSA 116.55, QED 0.15
Compound (SMILES): O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl
InChIKey: QYPJBTMRYKRTFG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin labelled Bid-BH3 binding to C-terminal GST-tagged human BCL-XL transmembrane domain expressed in Escherichia coli BL21 (DE3) preincubated for 1 hr followed by followed by biotin labelled Bid-BH3 addition measured after 2 hrs by ELISA
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 510.16, ALogP 6.29, HBA 5, HBD 3, PSA 95.32, QED 0.28
Compound (SMILES): O=C(O)CSc1ccc(C(=O)c2[nH]c(Cl)c(Cl)c2-n2c(C(=O)c3ccc(SCC(=O)O)cc3O)cc(Cl)c2Cl)c(O)c1
InChIKey: KGQRYDIHKSMFFL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin labelled Bid-BH3 binding to GST-tagged MCL1 (unknown origin) preincubated for 15 mins followed by biotin labelled Bid-BH3 addition measured after 2 hrs by ELISA
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 690.37, ALogP 6.65, HBA 9, HBD 5, PSA 169.92, QED 0.08
Compound (SMILES): O=C(O)Cn1cc(-c2cc(O)c(C(=O)c3[nH]c(Cl)c(Cl)c3-n3c(C(=O)c4cc(Cl)c(-c5cn(CC(=O)O)nn5)cc4O)cc(Cl)c3Cl)cc2Cl)nn1
InChIKey: OFZIQAFNLLRIES-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of C-terminal GST-tagged human BCL-XL extracted from Escherichia coli BL21 (DE3) incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 829.22, ALogP 6.29, HBA 13, HBD 5, PSA 231.34, QED 0.09
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: JFAIQUNDRVEIFN-UIDAQTEXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.09
Compound (SMILES): c1ccc(COC[C@H]2NC[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIKey: HHIIDKLQTCPFQA-KMKAFXEASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 523.67, ALogP 5.93, HBA 5, HBD 1, PSA 48.95, QED 0.24
Compound (SMILES): C=CC[C@@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)CN1CCCCCCCC
InChIKey: JNFXERRAGVUJCV-LUKWVAJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 375.55, ALogP 3.91, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): O=C1N[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: ZXLUBBNCEANTCA-NXVJRICRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 537.66, ALogP 5.46, HBA 5, HBD 1, PSA 66.02, QED 0.25
Compound (SMILES): NC1CCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)CC1
InChIKey: UGJQIWTWUCHEQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.44, ALogP 3.89, HBA 5, HBD 2, PSA 83.72, QED 0.54
Compound (SMILES): NC1CCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIKey: YUYSIGQIXVQKCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.41, ALogP 3.5, HBA 5, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCCNCC4)n3)c2c1
InChIKey: RWNSOGBUKTYZJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.44, ALogP 3.76, HBA 5, HBD 2, PSA 69.73, QED 0.54
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCNCC4)n3)c2c1
InChIKey: QFEQLOZOUCTCFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.41, ALogP 3.37, HBA 5, HBD 2, PSA 69.73, QED 0.56
Compound (SMILES): OC1CCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)CC1
InChIKey: UQJUFHPFHXUISQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 407.42, ALogP 3.93, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CCNCC4)n3)c2c1
InChIKey: IXGVTTDCWVKAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.44, ALogP 4.13, HBA 5, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CCCNC4)n3)c2c1
InChIKey: KBIGMPDPPRLJPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.44, ALogP 4.13, HBA 5, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CCNC4)n3)c2c1
InChIKey: CUNYNKMLNKLFMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.41, ALogP 3.74, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CNC4)n3)c2c1
InChIKey: DAJUQGQQWWXBPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.39, ALogP 3.35, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(OC4CCNCC4)n3)c2c1
InChIKey: UENAANOOJPBPBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.42, ALogP 4.1, HBA 5, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(OC4CCCNC4)n3)c2c1
InChIKey: LRZCLGRWOPGGBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.42, ALogP 4.1, HBA 5, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): C=C1CCNCC1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1
InChIKey: STWDLMHONRHMTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.44, ALogP 4.26, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(OC4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): CC1(C)CCNCC1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1
InChIKey: KUFLSJFOFGKCHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.48, ALogP 4.73, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@@H]4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): Fc1ccccc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: AXLWBOXIQLKYIT-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 415.47, ALogP 4.35, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)cc1
InChIKey: XHSLKDXAYGZSRO-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 397.48, ALogP 4.21, HBA 5, HBD 2, PSA 75.72, QED 0.54
Compound (SMILES): Fc1cccnc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: NOJHQUZCNBPNPS-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.46, ALogP 3.74, HBA 6, HBD 2, PSA 88.61, QED 0.53
Compound (SMILES): Fc1ccncc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: NSODQPKRWCKUQN-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.46, ALogP 3.74, HBA 6, HBD 2, PSA 88.61, QED 0.53
Compound (SMILES): Fc1cnccc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: GZBBGJRQPGJEEE-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.46, ALogP 3.74, HBA 6, HBD 2, PSA 88.61, QED 0.53
Compound (SMILES): Fc1ncccc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: HJUNBWFLNSCJJH-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.46, ALogP 3.74, HBA 6, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): Cn1cncc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: RQILRUHUVGWBAL-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.47, ALogP 2.94, HBA 7, HBD 2, PSA 93.54, QED 0.55
Compound (SMILES): c1csc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)n1
InChIKey: GUTPGVLUDRSUIK-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.5, ALogP 3.66, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): Nc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: SICGXIYTLNIGLG-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.49, ALogP 3.93, HBA 6, HBD 3, PSA 101.74, QED 0.42
Compound (SMILES): Oc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: UFXCEAJTAFSFJV-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 431.47, ALogP 4.05, HBA 6, HBD 3, PSA 95.95, QED 0.45
Compound (SMILES): NC(=O)c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: PXZVRKSGUYKVGK-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.5, ALogP 3.45, HBA 6, HBD 3, PSA 118.81, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: CUEWSGPOORVNOX-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 493.56, ALogP 3.75, HBA 7, HBD 2, PSA 109.86, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: UZKVHHUKSZZZFF-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 508.58, ALogP 3.72, HBA 7, HBD 3, PSA 121.89, QED 0.36
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCCCC4)n3)c2c1
InChIKey: RUHYOXVTSYTTBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.43, ALogP 4.96, HBA 4, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): NC1CCCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIKey: HWIDISMNBLRQNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.44, ALogP 3.89, HBA 5, HBD 2, PSA 83.72, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)s3)cc2)[nH]1)C(C)C
InChIKey: YCBGAHFPRWRCEG-VDNLBMKXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 829.06, ALogP 7.99, HBA 10, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCC(O)CNc1c2c(nc3ccccc13)CCCC2
InChIKey: RLKXGYRMBHDXLP-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 20 mins before acetylcholine iodide substrate addition by Ellman's assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.51, ALogP 3.13, HBA 6, HBD 5, PSA 114.71, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCC(O)CNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FCDQKYLJUPTKRI-UXBLZVDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 20 mins before acetylcholine iodide substrate addition by Ellman's assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.95, ALogP 3.78, HBA 6, HBD 5, PSA 114.71, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(O)CNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: RDJOOCOIKQABAX-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 20 mins before acetylcholine iodide substrate addition by Ellman's assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.54, ALogP 3.43, HBA 6, HBD 4, PSA 103.71, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(O)CNc2c3c(nc4cc(Cl)ccc24)CCCC3)ccc1O
InChIKey: PRAUMCUHZYERBF-YRNVUSSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 20 mins before acetylcholine iodide substrate addition by Ellman's assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.98, ALogP 4.08, HBA 6, HBD 4, PSA 103.71, QED 0.36
Compound (SMILES): O=C(CCCCC1CCSS1)NCC(O)CNc1c2c(nc3ccccc13)CCCC2
InChIKey: PDYJCWAZIZYPDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 20 mins before acetylcholine iodide substrate addition by Ellman's assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.68, ALogP 4.72, HBA 6, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): O=C(CCCCC1CCSS1)NCC(O)CNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QCXDJUMPSGXJCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 20 mins before acetylcholine iodide substrate addition by Ellman's assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.13, ALogP 5.37, HBA 6, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: JFAIQUNDRVEIFN-OHBRCZGKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.09
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: IHPBZPYDPATSLB-QQXSKIMKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: IHPBZPYDPATSLB-WGOQTCKBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1OC1CC1OC1CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: IPBIYLHQBHMHCN-JWGURIENSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 508.7, ALogP 5.42, HBA 7, HBD 1, PSA 97.89, QED 0.11
Compound (SMILES): CCCCCC1OC1CC1OC1CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: IPBIYLHQBHMHCN-CJLVFECKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 508.7, ALogP 5.42, HBA 7, HBD 1, PSA 97.89, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: UIZGGLNYSWRCAR-QLYXXIJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: UIZGGLNYSWRCAR-YYADALCUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CC(C)C/C=C1\CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: QVOXHUHSSXCOAL-UFWORHAWSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: NSAORZLENDLHHH-QLYXXIJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.7, ALogP 6.66, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: NSAORZLENDLHHH-YYADALCUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 476.7, ALogP 6.66, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCC#CC#CCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: AJTSZCJSPWNPKP-QLYXXIJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 472.67, ALogP 5.89, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCC#CC#CCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: AJTSZCJSPWNPKP-YYADALCUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.67, ALogP 5.89, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: VANSLOBMJZSUSD-ALPHVNEASA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: VANSLOBMJZSUSD-ZHWZMQKBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: SMOYJWUKHYTHIN-XYGWBWBKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: SMOYJWUKHYTHIN-PCLIKHOPSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C1\CC(=O)OC1(CO)COC(=O)C(C)(C)C
InChIKey: GQLCVGQQDYKVCM-NJNXFGOHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C1/CC(=O)OC1(CO)COC(=O)C(C)(C)C
InChIKey: GQLCVGQQDYKVCM-DAFNUICNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ZDSMJEWNLYMIFP-AJJIMLHCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 933.13, ALogP -5.22, HBA 13, HBD 17, PSA 442.86, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: MQWYGEKTAREIIH-AJJIMLHCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 934.11, ALogP -4.62, HBA 13, HBD 17, PSA 437.07, QED 0.02