lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: ZJFPKMFIZHDLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 434.97, ALogP 5.28, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)Nc2cccc(Cl)c2)CC1
InChIKey: AIIBCWUCPICMSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.97, ALogP 5.13, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)Nc2ccc(F)cc2)CC1
InChIKey: ZLDLDYKHCCSNNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.51, ALogP 4.61, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: ZSCRFGSBZVTGPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.98, ALogP 5.67, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(N)cc2)CC1
InChIKey: ZVHKXSJDZHWOSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.58, ALogP 3.21, HBA 5, HBD 2, PSA 84.66, QED 0.64
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccnc2)CC1
InChIKey: QYOXIJBAXSXVOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 403.55, ALogP 3.03, HBA 5, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)NC2CCN(CCOc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: CRTKVWSVBKHSCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.59, ALogP 3.76, HBA 5, HBD 2, PSA 84.66, QED 0.51
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccnc1
InChIKey: FKPVJOSGKQVIBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 437.57, ALogP 3.57, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): CC(C)c1ccccc1OCCN1CC2CC1CN2S(=O)(=O)c1cccc(Cl)c1
InChIKey: NUCXFGWUJCRUEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 434.99, ALogP 3.99, HBA 4, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CC(C)c1ccccc1OCCN1CC2CC1CN2S(=O)(=O)c1ccc(F)cc1
InChIKey: MOWLPIPOLBNITA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.53, ALogP 3.48, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CC2CC1CN2CCOc1ccccc1-c1ccccc1
InChIKey: LJMMLMKKDZNCGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 469.01, ALogP 4.53, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC2CC1CN2CCOc1ccccc1-c1ccccc1
InChIKey: GNRQGAXDLKEVIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 452.55, ALogP 4.02, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): O=C(CS)NCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: AGMWPLZWOLMPIA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.37, ALogP 0.99, HBA 4, HBD 4, PSA 86.88, QED 0.47
Compound (SMILES): O=C(CS)NCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: GCBLGUDWMHXFIP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.39, ALogP 1.38, HBA 4, HBD 4, PSA 86.88, QED 0.46
Compound (SMILES): O=C(CS)NCCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: BTXGOTSACAACQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 1.77, HBA 4, HBD 4, PSA 86.88, QED 0.43
Compound (SMILES): O=C(CCS)NCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: MLKADKZXVNHJLE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 1.38, HBA 4, HBD 4, PSA 86.88, QED 0.46
Compound (SMILES): O=C(CCS)NCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: JMDVNTVQHPLYAN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 1.77, HBA 4, HBD 4, PSA 86.88, QED 0.43
Compound (SMILES): O=C(CCS)NCCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: KAQOKEYNQNIRSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 2.16, HBA 4, HBD 4, PSA 86.88, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: HTZQTRGRGUVZBJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.45, HBA 4, HBD 2, PSA 46.92, QED 0.57
Compound (SMILES): CCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: SRSXMZWHWKHNQD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.93, HBA 4, HBD 2, PSA 46.92, QED 0.53
Compound (SMILES): CCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: YMIJMMNXCTXJTR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.32, HBA 4, HBD 2, PSA 46.92, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: YTRJFDITQSAHOF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.49, HBA 4, HBD 2, PSA 46.92, QED 0.51
Compound (SMILES): CCCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: XGEPKLFFLVOHJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.71, HBA 4, HBD 2, PSA 46.92, QED 0.44
Compound (SMILES): CCC(C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: VJBFEFAXCVKENK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.88, HBA 4, HBD 2, PSA 46.92, QED 0.46
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1Cc1ccccc1
InChIKey: ZHSKZNLAZPQWCB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 4.96, HBA 4, HBD 2, PSA 46.92, QED 0.37
Compound (SMILES): O=C(O)Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: KDSZJUGHUQDOGC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.46, ALogP 2.99, HBA 5, HBD 3, PSA 84.22, QED 0.44
Compound (SMILES): O=C(O)CCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: CVDREBBFPXFEOX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 393.48, ALogP 3.38, HBA 5, HBD 3, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)CCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: GUKWYUINVSHUKE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 3, PSA 84.22, QED 0.37
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCO
InChIKey: JKXHJBGAFQJBFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.47, ALogP 2.9, HBA 5, HBD 3, PSA 67.15, QED 0.45
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCCO
InChIKey: DGHLFKIEZHPVMZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.5, ALogP 3.29, HBA 5, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCCCO
InChIKey: RQNKLRPNWLIDAS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.53, ALogP 3.68, HBA 5, HBD 3, PSA 67.15, QED 0.38
Compound (SMILES): Cn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: RMWSMHPVQXEKJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.45, HBA 4, HBD 2, PSA 46.92, QED 0.57
Compound (SMILES): CCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: WSSRALONCYSRPW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.93, HBA 4, HBD 2, PSA 46.92, QED 0.53
Compound (SMILES): CCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: KCTOBOWAOBJFHZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.32, HBA 4, HBD 2, PSA 46.92, QED 0.49
Compound (SMILES): CC(C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: GMXVUACKHBTUKY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.49, HBA 4, HBD 2, PSA 46.92, QED 0.51
Compound (SMILES): CCCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: PCVSVWPUTCWLOA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.71, HBA 4, HBD 2, PSA 46.92, QED 0.44
Compound (SMILES): CCC(C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: YDNNCSNBOCLZJH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.88, HBA 4, HBD 2, PSA 46.92, QED 0.46
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
InChIKey: IKTDYTREOGIROG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 4.96, HBA 4, HBD 2, PSA 46.92, QED 0.37
Compound (SMILES): O=C(O)Cn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: JTTSWLMVDZLXNK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 379.46, ALogP 2.99, HBA 5, HBD 3, PSA 84.22, QED 0.44
Compound (SMILES): O=C(O)CCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: FHLXJPRIWLJGKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.48, ALogP 3.38, HBA 5, HBD 3, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)CCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: WXMZYYVZJWORTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 3, PSA 84.22, QED 0.37
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCO)n1
InChIKey: BHVIVHIEOLYOAD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.47, ALogP 2.9, HBA 5, HBD 3, PSA 67.15, QED 0.45
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCCO)n1
InChIKey: NWWXWOFPOPUGQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 379.5, ALogP 3.29, HBA 5, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCCCO)n1
InChIKey: SIVQAJFJGFUWAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 393.53, ALogP 3.68, HBA 5, HBD 3, PSA 67.15, QED 0.38
Compound (SMILES): Cc1c(-c2ccc(F)cc2)n[nH]c1C(=O)NCCCCCCS
InChIKey: DRAMEUVFOPSOOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.74, HBA 3, HBD 3, PSA 57.78, QED 0.51
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nn(C)c1C(=O)NCCCCCCS
InChIKey: NHUFAYVAFQCMFU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.75, HBA 4, HBD 2, PSA 46.92, QED 0.56
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nn(CCCO)c1C(=O)NCCCCCCS
InChIKey: LADSMGGSUKVIGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 3.6, HBA 5, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): O=C(NCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: FXSQBAAACUEGKA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.14, HBA 4, HBD 2, PSA 55.13, QED 0.83
Compound (SMILES): O=C(NCCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: KZNCYXWWYSUWLR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 2.53, HBA 4, HBD 2, PSA 55.13, QED 0.65
Compound (SMILES): O=C(NCCCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: PONOJYFIWWPXHU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 2.92, HBA 4, HBD 2, PSA 55.13, QED 0.64
Compound (SMILES): O=C(NCCCCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: CQHNLYLVORHWDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 308.38, ALogP 3.31, HBA 4, HBD 2, PSA 55.13, QED 0.61
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: PBXSHTDPCBWYPE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 322.41, ALogP 3.7, HBA 4, HBD 2, PSA 55.13, QED 0.58
Compound (SMILES): O=C(NCCCCCS)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: JJQXAKNXYRYBNF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.39, ALogP 3.05, HBA 3, HBD 3, PSA 57.78, QED 0.54
Compound (SMILES): CC(=O)SCCCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIKey: GFEBTUQSIHJLIH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.49, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): N#Cc1cccc(C#C[C@H]2CCC[C@H]3CN(c4ncccc4C#N)CCN32)c1
InChIKey: NANZGXWLVGECAD-YADHBBJMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5d by fluo-3-based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.46, ALogP 2.92, HBA 5, HBD 0, PSA 66.95, QED 0.73
Compound (SMILES): N#Cc1nccnc1N1CCN2[C@@H](CC[C@@H]2c2nnn(-c3cccc(Cl)c3)n2)C1
InChIKey: SOVZWPDZKUHDRE-DOTOQJQBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.87, ALogP 2, HBA 9, HBD 0, PSA 99.65, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)NC23CC4CC(C2)CC(NC(=O)c2cccc(C)n2)(C4)C3)n1
InChIKey: MXQJERPCZSGQNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPgamma from mGluR5 in rat cerebral cortex membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 404.51, ALogP 3.34, HBA 4, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): Cc1cccc(-n2nnc([C@@H](C)Oc3nnc(-c4cn[nH]c(=O)c4)n3C)n2)c1
InChIKey: UBBUIIAEFUPFIG-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against human mGluR5d expressed in cells by fluo-3 dye based FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.38, ALogP 0.99, HBA 10, HBD 1, PSA 129.29, QED 0.54
Compound (SMILES): C[C@@H]1c2ccsc2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChIKey: DONMFMOQMDPDJR-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP (2-methyl-6-(phenylethynyl)pyridine) from mGlu5R in Sprague-Dawley rat cortical membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.27, ALogP 3.31, HBA 5, HBD 0, PSA 50.5, QED 0.65
Compound (SMILES): N#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccc(F)cc1
InChIKey: OBFRNKSPNQSVFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 331.31, ALogP 4.04, HBA 6, HBD 1, PSA 87.63, QED 0.61
Compound (SMILES): O=C(Nc1ccnc(Cl)c1)c1nnn2c1CSc1c-2ccc(F)c1Cl
InChIKey: JYJUDPKFZGHZRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced effect by aequorin bioluminescence assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 396.23, ALogP 3.97, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): CCOP(=O)(OCC)C(CNc1ccc(NC(=S)NC(=O)[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1)P(=O)(OCC)OCC
InChIKey: PVGDLKMALYJAQT-ZHVXKKCRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 17750 nM (pChEMBL 4.75)
Descriptors: MW 749.89, ALogP 9.6, HBA 9, HBD 3, PSA 124.22, QED 0.11
Compound (SMILES): CCOP(=O)(OCC)C(CNc1cccc(NC(=S)NC(=O)[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)c1)P(=O)(OCC)OCC
InChIKey: WOJIGRKSFWYIRP-ZHVXKKCRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 749.89, ALogP 9.6, HBA 9, HBD 3, PSA 124.22, QED 0.11
Compound (SMILES): CCOP(=O)(OCC)C(CNc1ccccc1NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)P(=O)(OCC)OCC
InChIKey: ZBGNDMZLUKHKNX-ZHVXKKCRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 15270 nM (pChEMBL 4.820000171661377)
Descriptors: MW 749.89, ALogP 9.6, HBA 9, HBD 3, PSA 124.22, QED 0.11
Compound (SMILES): CCOP(=O)(OCC)C(CNc1cccc(NC(=S)NC(=O)[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)c1C)P(=O)(OCC)OCC
InChIKey: XCWXKJDMTXGBKJ-YWKINRNESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 763.92, ALogP 9.91, HBA 9, HBD 3, PSA 124.22, QED 0.11
Compound (SMILES): CCOP(=O)(OCC)C(CNc1ccc(F)cc1NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)P(=O)(OCC)OCC
InChIKey: RNGAMCVHXPGLOS-ZHVXKKCRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 767.88, ALogP 9.74, HBA 9, HBD 3, PSA 124.22, QED 0.11
Compound (SMILES): CCOP(=O)(OCC)C(CNc1cc(C)c(C)cc1NC(=S)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)P(=O)(OCC)OCC
InChIKey: CJZVOJWHNOJQBN-ZGGYHPQFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 777.95, ALogP 10.22, HBA 9, HBD 3, PSA 124.22, QED 0.11
Compound (SMILES): CCOP(=O)(OCC)C(CNc1cc(Cl)c(NC(=S)NC(=O)[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1Cl)P(=O)(OCC)OCC
InChIKey: CQUMWIOBLHOWLT-ZHVXKKCRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 818.78, ALogP 10.91, HBA 9, HBD 3, PSA 124.22, QED 0.11
Compound (SMILES): CCOP(=O)(OCC)C(CNc1ccc(Cc2ccc(NC(=S)NC(=O)[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)cc2)cc1)P(=O)(OCC)OCC
InChIKey: LWXBODRCDMTDPU-ZXNCLRMOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 29540 nM (pChEMBL 4.53000020980835)
Descriptors: MW 840.02, ALogP 11.19, HBA 9, HBD 3, PSA 124.22, QED 0.08
Compound (SMILES): CCOP(=O)(OCC)C(CNc1ccc(Oc2ccc(NC(=S)NC(=O)[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)cc2)cc1)P(=O)(OCC)OCC
InChIKey: WUZDMFHVJBKTFF-FXMZEGHSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 841.99, ALogP 11.4, HBA 10, HBD 3, PSA 133.45, QED 0.08
Compound (SMILES): CCOP(=O)(OCC)C(CNc1ccc(Sc2ccc(NC(=S)NC(=O)[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)cc2)cc1)P(=O)(OCC)OCC
InChIKey: FEPBTCMVLWFBTR-FXMZEGHSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 858.06, ALogP 11.75, HBA 10, HBD 3, PSA 124.22, QED 0.08
Compound (SMILES): CCOP(=O)(OCC)C(CNc1ccc(S(=O)(=O)c2ccc(NC(=S)NC(=O)[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)cc2)cc1)P(=O)(OCC)OCC
InChIKey: YLJBXTVQZJATEB-FXMZEGHSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant C-terminal His6-tagged full length human Cdk2/human recombinant N-terminal GST-tagged full-length Cyclin E using histone H1 substrate after 40 mins by radiometric filter binding assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 890.06, ALogP 10.44, HBA 11, HBD 3, PSA 158.36, QED 0.08
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: UPRKHNRGBDTKKR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.68, ALogP 5.71, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: BUXKFYFTEUSIDH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 614.71, ALogP 5.72, HBA 8, HBD 3, PSA 139.71, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: KNFNMFRIDTZZML-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 614.71, ALogP 5.72, HBA 8, HBD 3, PSA 139.71, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: XWQMHAWINBSVOR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 614.71, ALogP 5.72, HBA 8, HBD 3, PSA 139.71, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: IRSIXMZKWGJBDL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 644.74, ALogP 5.73, HBA 9, HBD 3, PSA 148.94, QED 0.15
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: XTHFKSGQJGECGR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 598.71, ALogP 5.75, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: LQFJUBHVTBZRBF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 628.74, ALogP 5.76, HBA 8, HBD 3, PSA 139.71, QED 0.16
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: VDQVKSHPXITIDR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 628.74, ALogP 5.76, HBA 8, HBD 3, PSA 139.71, QED 0.16
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: RLJXWYMANSDHRA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 628.74, ALogP 5.76, HBA 8, HBD 3, PSA 139.71, QED 0.16
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: FOGGUCJFKCJKDQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 658.76, ALogP 5.77, HBA 9, HBD 3, PSA 148.94, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: LBCVYJXWEBCACR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 658.76, ALogP 5.77, HBA 9, HBD 3, PSA 148.94, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3F)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: SUJUZSXFSKWECJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 616.7, ALogP 5.89, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: LZNURXSBVXEBHU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 616.7, ALogP 5.89, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: LOILLKMLEXWOPH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 591.72, ALogP 4.6, HBA 8, HBD 3, PSA 133.72, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: OILLZFKKZFXHHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 605.75, ALogP 4.99, HBA 8, HBD 3, PSA 133.72, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCN(C)CC3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: PWIKVWDNLUERHL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 620.76, ALogP 3.76, HBA 9, HBD 3, PSA 136.96, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: USENLZLFWBYRHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 607.72, ALogP 3.84, HBA 9, HBD 3, PSA 142.95, QED 0.21
Compound (SMILES): CCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)Nc4nnn[nH]4)cc3)c2c1
InChIKey: UNLUQZXLCPIKOX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 536.64, ALogP 4.92, HBA 7, HBD 3, PSA 130.48, QED 0.23
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: KKHRXEQLXVZWFH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 536.64, ALogP 4.92, HBA 7, HBD 3, PSA 130.48, QED 0.25
Compound (SMILES): CCCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)Nc4nnn[nH]4)cc3)c2c1
InChIKey: HUWHKRGAGCVALG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 550.67, ALogP 5.31, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC(C)(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: WYRPHDHIWMGHEK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.67, ALogP 5.31, HBA 7, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)Nc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: IJMNERSYDWVIIM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 570.66, ALogP 6.03, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)Nc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
InChIKey: FWTFRDCXSJWXPR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 600.68, ALogP 6.04, HBA 8, HBD 3, PSA 139.71, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: GJBKBHBYRPQQFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.61, ALogP 3.72, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JCEMICPRKZFLLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 587.68, ALogP 5.08, HBA 9, HBD 2, PSA 104.62, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NYVLCULBBGEPQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 601.71, ALogP 5.38, HBA 9, HBD 2, PSA 104.62, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: PKSQIHFZQJKHSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 539.64, ALogP 3.97, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JHNKOTINEQSIRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 553.67, ALogP 4.36, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C3CC3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JIGMYAOWLPJYDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 551.65, ALogP 4.29, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FDBMOTUNLOPNNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 553.67, ALogP 4.53, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C(F)(F)F)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: XPZUKNRZGLALLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 579.58, ALogP 4.43, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(N(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ITWMMRVAYBEPLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 554.66, ALogP 3.48, HBA 10, HBD 2, PSA 107.86, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(-c3ccccc3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FPAUYFFDYRSLII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 587.68, ALogP 5.08, HBA 9, HBD 2, PSA 104.62, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(-c3ccc(-c4ccccc4)cc3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: BJINZCTTXCLMHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 663.78, ALogP 6.74, HBA 9, HBD 2, PSA 104.62, QED 0.16
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2sccc2CC1
InChIKey: QXENIDYJYZUXDA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CCc2ccccc2Cc2sccc2CC1
InChIKey: KOZDJSANCQUJOB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 257.4, ALogP 3.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2ccsc2CC1
InChIKey: XSPGVWRPBIUSAP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIKey: ZBPNGKUYZAIANH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.5, ALogP 5.05, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIKey: SITQSHZFILPALT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 307.46, ALogP 4.52, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to recombinant human EPHA2 (D596 to G900 residues) expressed in insect cells incubated for 30 mins by MST assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3c(C)nc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: IKPAGBVWKQJVOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.64, ALogP 4.03, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIKey: HWYGNESKQHUAQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.61, ALogP 4.02, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1
InChIKey: KDHUBWDTIWMZCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 539.64, ALogP 4.11, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCCC)nc32)c1
InChIKey: CBLTZDNYINHEBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 553.67, ALogP 4.5, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)c1
InChIKey: KCSPSTCXDZCZFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.67, ALogP 4.5, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): CN(C)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: VIVMNDCFIZHJAT-ZKKXHLJNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 471.92, ALogP 4.35, HBA 7, HBD 2, PSA 88.61, QED 0.5