lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: BDYAGFDVEYDCAS-RPBOFIJWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.62, ALogP 4.25, HBA 4, HBD 2, PSA 40.19, QED 0.61
Compound (SMILES): c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1
InChIKey: DBUIDMKLHBXFJG-IZLXSDGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): CC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: WUOLIJZZXQWJCP-RPWUZVMVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.57, ALogP 3.39, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): NC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VETWTFKXJFDZKC-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.56, ALogP 2.92, HBA 4, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): CN(C)C(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: UBJIKKSURAYJIB-RPWUZVMVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.62, ALogP 3.53, HBA 4, HBD 2, PSA 60.5, QED 0.62
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1ccccn1)[C@H]1CCCc2cccnc21
InChIKey: HJLXLTVQHZGORL-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.65, ALogP 4.52, HBA 5, HBD 1, PSA 58.28, QED 0.48
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1cccnc1)[C@H]1CCCc2cccnc21
InChIKey: KWHOMQOPKZXAAF-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.65, ALogP 4.52, HBA 5, HBD 1, PSA 58.28, QED 0.48
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1ccncc1)[C@H]1CCCc2cccnc21
InChIKey: BGWQKCHJKBRVRX-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.65, ALogP 4.52, HBA 5, HBD 1, PSA 58.28, QED 0.48
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1cocn1)[C@H]1CCCc2cccnc21
InChIKey: HTNXALKBALBHKV-FTJBHMTQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.61, ALogP 4.12, HBA 6, HBD 1, PSA 71.42, QED 0.5
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1CC(=O)N1CCOCC1)[C@H]1CCCc2cccnc21
InChIKey: CSBQEOIXCUQRGT-SXOMAYOGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.68, ALogP 2.79, HBA 6, HBD 1, PSA 74.93, QED 0.54
Compound (SMILES): CN1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21
InChIKey: IJNWUQIMILTCRR-PKTZIBPZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.56, ALogP 3.56, HBA 4, HBD 1, PSA 45.39, QED 0.75
Compound (SMILES): CC(C)N1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21
InChIKey: XGDFDKUAACCDGW-RPBOFIJWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.62, ALogP 4.34, HBA 4, HBD 1, PSA 45.39, QED 0.66
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=S)N1
InChIKey: REEXDCPBIWAQPT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 415.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 296.42, ALogP 2.49, HBA 4, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccco2)NC(=O)N1
InChIKey: WRHHNUZCUZVWLY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in human HeLa cells after 30 mins
Measurement: Ki = 602.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 278.31, ALogP 2.25, HBA 4, HBD 2, PSA 80.57, QED 0.81
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=S)N1
InChIKey: HZXJNCWJQXMVSB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from adenosine A3 receptor in human HeLa cells after 180 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.35, ALogP 2.02, HBA 4, HBD 2, PSA 63.5, QED 0.65
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: PIRWRQQYRXWTII-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN845 cells after 90 mins by Sandwich-ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.42, ALogP 5.83, HBA 5, HBD 2, PSA 80.48, QED 0.43
Compound (SMILES): c1nc(Nc2ccc3c(c2)OCO3)c2oc3cc(-c4ccc5c(c4)OCO5)cnc3c2n1
InChIKey: NBOUXBZDSSMIHY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.39, ALogP 4.64, HBA 9, HBD 1, PSA 100.76, QED 0.44
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3cccc(Cl)c3)cnc12
InChIKey: HVFHRTRYKXOGOE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.72, ALogP 3.67, HBA 5, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc(Cl)c(Cl)c3)cnc12
InChIKey: ISLHTOJVXQNZQZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.16, ALogP 4.33, HBA 5, HBD 1, PSA 77.83, QED 0.56
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc(Cl)cc3Cl)cnc12
InChIKey: DXMSZKBTTLFUPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 331.16, ALogP 4.33, HBA 5, HBD 1, PSA 77.83, QED 0.56
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc4c(c3)OCO4)cnc12
InChIKey: HQULADLZWVATRC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 306.28, ALogP 2.75, HBA 7, HBD 1, PSA 96.29, QED 0.58
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: RCEZSTMDQFZIQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.38, ALogP 4.91, HBA 7, HBD 1, PSA 82.3, QED 0.47
Compound (SMILES): Cc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: SKAAMSMOOGBGIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.41, ALogP 5.22, HBA 7, HBD 1, PSA 82.3, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: DROUVFVCGSNJQT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.41, ALogP 4.92, HBA 8, HBD 1, PSA 91.53, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1OC
InChIKey: WDFPDVICWVNEAB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.43, ALogP 4.93, HBA 9, HBD 1, PSA 100.76, QED 0.41
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc(OC)c1OC
InChIKey: KNCRTKWVNDTSAA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.46, ALogP 4.94, HBA 10, HBD 1, PSA 109.99, QED 0.36
Compound (SMILES): Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl
InChIKey: JHNUAHPNYBPKRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.27, ALogP 6.22, HBA 7, HBD 1, PSA 82.3, QED 0.35
Compound (SMILES): Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: QUIXAKZSDUMLNE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.82, ALogP 5.56, HBA 7, HBD 1, PSA 82.3, QED 0.41
Compound (SMILES): Fc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl
InChIKey: FQHACLIKJJSGQC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.81, ALogP 5.7, HBA 7, HBD 1, PSA 82.3, QED 0.39
Compound (SMILES): Nc1ncnc2c1oc1cccnc12
InChIKey: ACPUEMDAPYRCHV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.17, ALogP 1.35, HBA 5, HBD 1, PSA 77.83, QED 0.57
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2cccnc23)cc1
InChIKey: AUPCTUFJWYEZTB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1
InChIKey: NCAXFOHPMLHMAP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 3.52, HBA 6, HBD 1, PSA 73.07, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1OC
InChIKey: HEUUYJGXZVWZFA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.53, HBA 7, HBD 1, PSA 82.3, QED 0.62
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1
InChIKey: RWISUCICAIBEFF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.53, HBA 7, HBD 1, PSA 82.3, QED 0.62
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1OC
InChIKey: GGNAPQLKQZZUNJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.35, ALogP 3.54, HBA 8, HBD 1, PSA 91.53, QED 0.58
Compound (SMILES): c1cnc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: RNAVFSSNSIBHIH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 3.24, HBA 7, HBD 1, PSA 82.3, QED 0.61
Compound (SMILES): C1=COc2cc(Nc3ncnc4c3oc3cccnc34)ccc2O1
InChIKey: JUTFSJNEJZYLHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.29, ALogP 3.76, HBA 7, HBD 1, PSA 82.3, QED 0.6
Compound (SMILES): Fc1ccc(Nc2ncnc3c2oc2cccnc23)cc1Cl
InChIKey: FUCHWFROPUIOES-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.71, ALogP 4.31, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1oc1cccnc12
InChIKey: HQVVJCYENIUQMC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.16, ALogP 4.42, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccccc3)cnc12
InChIKey: AXBFBUSUZLPFJR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 262.27, ALogP 3.02, HBA 5, HBD 1, PSA 77.83, QED 0.57
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIKey: SCYSWVLGXZGAAO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 276.3, ALogP 3.33, HBA 5, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIKey: PAVSAONPGZLBHL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 3.03, HBA 6, HBD 1, PSA 87.06, QED 0.61
Compound (SMILES): CS(=O)(=O)OC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: WJCRFDMJISZXHA-DGRVINJVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 415.53, ALogP 5.07, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): CN(C1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1)S(C)(=O)=O
InChIKey: BRSCNTKXIWSLQX-DKBLXCOBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in washed human platelets assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 428.57, ALogP 4.99, HBA 3, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): O=C1NCC2(C[C@@H]3CCCC[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)O1
InChIKey: YFICELBHPPRCPC-XLRSUNBXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in washed human platelets assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 392.47, ALogP 5.21, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CS(=O)(=O)NC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: WORVMFGYOZJSID-DGRVINJVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in washed human platelets assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.55, ALogP 4.65, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): CC(=O)N(C)C1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZWSKQBKCEBAKSA-QOBXWGLISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in washed human platelets assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.52, ALogP 5.57, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CC1(OC(N)=O)C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: BUPBXZWQINIBSW-QKASLZCDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in washed human platelets assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 394.49, ALogP 5.58, HBA 3, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): Fc1cccc(-c2ccc(/C=C/[C@@H]3[C@H]4CCCC[C@H]4CC34OCCO4)nc2)c1
InChIKey: FKPBKMQBQYRGKR-FWOLFZNUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in washed human platelets assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 379.48, ALogP 5.47, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64680
Assay: Inhibition of rat CYP2D4 measured after compound pre-incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3c2-c2ccccc2C3)n1
InChIKey: DJWBYDZPZJLPAI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): O=C(O)c1csc(-n2nc3c(c2-c2ccccc2)CCc2ccccc2-3)n1
InChIKey: GCXUZXGXEGDUDJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.44, ALogP 4.46, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)NCc2ccccc2)ccc1OCC(=O)O
InChIKey: QQRBCGYRJUDQFS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.47, ALogP 3.85, HBA 4, HBD 4, PSA 116.76, QED 0.47
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(C)=O)c(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1OCC(=O)O
InChIKey: SKLFGZAIMPWXRS-VQHVLOKHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 499.52, ALogP 3.55, HBA 7, HBD 6, PSA 174.29, QED 0.2
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)C(C)C)c(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1OCC(=O)O
InChIKey: SEBZVPKVYLNJSM-CSKARUKUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 527.57, ALogP 4.18, HBA 7, HBD 6, PSA 174.29, QED 0.18
Compound (SMILES): CCC(CC)CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(OCC(=O)O)c(NC(=O)C(CC)CC)c1
InChIKey: QXZUYNNNNLGYSR-GXDHUFHOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.63, ALogP 5.42, HBA 6, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4nccs4)cc3oc2=O)c1F
InChIKey: OBWSQVNHYDMKLU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.52, ALogP 3.96, HBA 7, HBD 2, PSA 110.53, QED 0.39
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1C
InChIKey: ITFLUPZBSHAGMZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 466.52, ALogP 3.46, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(I)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: FQSFKTOHSSLEAN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.39, ALogP 3.23, HBA 6, HBD 2, PSA 117.95, QED 0.35
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: RCDMARDJTWRNQN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.52, ALogP 2.94, HBA 6, HBD 2, PSA 117.95, QED 0.55
Compound (SMILES): C#Cc1cc2c(C)c(Cc3cccc(NS(=O)(=O)NC)c3)c(=O)oc2cc1OC(=O)N(C)C
InChIKey: SFRCUSQWFSCQQN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.52, ALogP 2.61, HBA 6, HBD 2, PSA 117.95, QED 0.42
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C#N)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: PENNERFNXWMJDP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.51, ALogP 2.5, HBA 7, HBD 2, PSA 141.74, QED 0.53
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: RDHJQMGXZQRIBK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.47, ALogP 2.37, HBA 6, HBD 2, PSA 131.94, QED 0.6
Compound (SMILES): Cc1c(Cc2cc(NS(N)(=O)=O)ccc2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: REJHULCFUPQXSV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): Cc1c(Cc2ccc(F)c(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: TUPTVEGTTLLDFT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: WECQTIGBRIQMEY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIKey: YHLSUBLOJXHKMY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2c(F)c(OC(=O)N(C)C)ccc12
InChIKey: ULERIKQXJLZMMV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.46, ALogP 2.51, HBA 6, HBD 2, PSA 131.94, QED 0.58
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(CF)c(Cc3cccc(NS(N)(=O)=O)c3)c(=O)oc2c1
InChIKey: FXXREISGAMJGMI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.46, ALogP 2.53, HBA 6, HBD 2, PSA 131.94, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: XYPITQNKWLZVKI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.5, ALogP 2.63, HBA 6, HBD 2, PSA 117.95, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1ccc(F)c(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: ASVQDZPAQOXEJI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.49, ALogP 2.77, HBA 6, HBD 2, PSA 117.95, QED 0.54
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F
InChIKey: YNVNIRFMFCJWSQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.49, ALogP 2.77, HBA 6, HBD 2, PSA 117.95, QED 0.54
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(CF)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: BVZSCIBPDJIGSJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 463.49, ALogP 2.79, HBA 6, HBD 2, PSA 117.95, QED 0.52
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1
InChIKey: COQNCPVGLFUJMF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 452.49, ALogP 3.15, HBA 7, HBD 2, PSA 123.42, QED 0.41
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: XONVFTCAGXZIPY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 45 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.48, ALogP 3.29, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4nccs4)cc3oc2=O)c1
InChIKey: JZFTVHHQZQBGHT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincubated for 30 mins followed by FAM-Erktide addition measured after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.53, ALogP 3.82, HBA 7, HBD 2, PSA 110.53, QED 0.41
Compound (SMILES): CC(C)(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: YUAUQYXSYMIINF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.59, ALogP 5.11, HBA 6, HBD 0, PSA 97.82, QED 0.43
Compound (SMILES): CC(C)(C1CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: NLTKWBJFNLWOOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.58, ALogP 4.35, HBA 5, HBD 0, PSA 88.59, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(C#N)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: UKVXALXNKRQBET-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 555.6, ALogP 3.44, HBA 6, HBD 0, PSA 115.62, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: AVZOEQJHSHEAPW-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.6, ALogP 3.44, HBA 6, HBD 0, PSA 115.62, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: AVADRYZARZLOBJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 598.59, ALogP 4.59, HBA 5, HBD 0, PSA 91.83, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: ROIFYGFLGONWGU-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 565.04, ALogP 4.22, HBA 5, HBD 0, PSA 91.83, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(F)c1
InChIKey: LQTYPGGHNGTXPA-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 548.58, ALogP 3.71, HBA 5, HBD 0, PSA 91.83, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1
InChIKey: FSJLJXTZRDZGLV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 565.04, ALogP 4.22, HBA 5, HBD 0, PSA 91.83, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1
InChIKey: KYCPTKDTPGARDF-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 598.59, ALogP 4.59, HBA 5, HBD 0, PSA 91.83, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(OC(F)(F)F)c1
InChIKey: XCYNNWRVYVTSDT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 614.59, ALogP 4.47, HBA 6, HBD 0, PSA 101.06, QED 0.43
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1
InChIKey: UUINHKWASCQEAR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 563.52, ALogP 4.28, HBA 4, HBD 1, PSA 100.78, QED 0.53
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(OC(F)(F)F)c1
InChIKey: UOGFJGVBVCOXLL-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 579.52, ALogP 4.16, HBA 5, HBD 1, PSA 110.01, QED 0.5
Compound (SMILES): CC(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: HMGFQDHFCUHWCY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 587.56, ALogP 4.72, HBA 6, HBD 0, PSA 97.82, QED 0.45
Compound (SMILES): COc1ccc(CN(CC2CCCCC2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: ANZYYJSHJNYWAU-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a versatile laboratory technique for measuring equilibrium binding, nucleic acid hybridization, and enzymatic activity. Fluorescence polarization assays are homogeneous in that they do not require a separation step such as centrifugation, filtration, chromatography, precipitation, or electrophoresis. These assays are done in real time, directly in solution and do not require an immobilized phase. Polarization values can be measured repeatedly and after the addition of reagents since measuring the polarization is rapid and does not destroy the sample. Generally, this technique can be used to measure polarization values of fluorophores from low picomolar to micromolar levels.
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 417.53, ALogP 4.16, HBA 4, HBD 1, PSA 83.91, QED 0.7
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: MOCKCIARDSIELI-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a versatile laboratory technique for measuring equilibrium binding, nucleic acid hybridization, and enzymatic activity. Fluorescence polarization assays are homogeneous in that they do not require a separation step such as centrifugation, filtration, chromatography, precipitation, or electrophoresis. These assays are done in real time, directly in solution and do not require an immobilized phase. Polarization values can be measured repeatedly and after the addition of reagents since measuring the polarization is rapid and does not destroy the sample. Generally, this technique can be used to measure polarization values of fluorophores from low picomolar to micromolar levels.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.48, ALogP 3.78, HBA 4, HBD 1, PSA 83.91, QED 0.61
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(F)CC1
InChIKey: ISQFLEUXHWNACR-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 503.94, ALogP 5.3, HBA 6, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(F)(F)CC1
InChIKey: UBCHJGBQSIFFHH-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 521.93, ALogP 5.6, HBA 6, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCCC(F)(F)C1
InChIKey: CJVSLXNVNBNKOM-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 521.93, ALogP 5.6, HBA 6, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC2(CC1)OCCO2
InChIKey: YXSUNYVQHKBPDQ-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 543.98, ALogP 4.7, HBA 8, HBD 2, PSA 107.07, QED 0.48
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(N2CCCC2)CC1
InChIKey: LFEGDHBZJSJJHP-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 555.05, ALogP 5.43, HBA 7, HBD 2, PSA 91.85, QED 0.42
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(CCO)CC1
InChIKey: XBFVMMZNHWICGA-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 530, ALogP 4.96, HBA 7, HBD 3, PSA 108.84, QED 0.4
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCN(CCO)CC1
InChIKey: DRIKMVZVAZKQBE-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 530.99, ALogP 3.48, HBA 8, HBD 3, PSA 112.08, QED 0.43
Compound (SMILES): C#CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IJIPMONKZNYTTI-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 455.88, ALogP 4.09, HBA 6, HBD 3, PSA 97.4, QED 0.48
Compound (SMILES): COC(=O)/C=C/CNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: XZQRWZRFISEWFN-FAAWYNLUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 515.93, ALogP 4.18, HBA 8, HBD 3, PSA 123.7, QED 0.3