lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4c(OC)cccc34)n[nH]2)cc(OC)c1
InChIKey: AERRZBRQFXRFDA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 405.46, ALogP 3.91, HBA 7, HBD 2, PSA 94.18, QED 0.46
Compound (SMILES): CCN1CCN(c2cccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)ncnc23)CC1
InChIKey: SBXHPFYQZODWSK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 487.61, ALogP 4.04, HBA 8, HBD 2, PSA 91.43, QED 0.37
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIKey: WANODAHZPQNIHV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.58, ALogP 3.65, HBA 8, HBD 2, PSA 91.43, QED 0.4
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C(C)C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIKey: IHAJBNBGASGRPK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 501.64, ALogP 4.43, HBA 8, HBD 2, PSA 91.43, QED 0.35
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN(C6CCC6)CC5)ccc34)n[nH]2)cc(OC)c1
InChIKey: WXNBLYTUMAZZAH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 513.65, ALogP 4.57, HBA 8, HBD 2, PSA 91.43, QED 0.34
Compound (SMILES): COCCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)ncnc3c2)CC1
InChIKey: QLCYPZXKQOONPS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 517.63, ALogP 3.67, HBA 9, HBD 2, PSA 100.66, QED 0.31
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCNC(C)(C)C5)ccc34)n[nH]2)cc(OC)c1
InChIKey: SXDMXWVCVPXVFQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.61, ALogP 4.09, HBA 8, HBD 3, PSA 100.22, QED 0.34
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN6CCCCC6C5)ccc34)n[nH]2)cc(OC)c1
InChIKey: OCMFTUJIRAAZFF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 513.65, ALogP 4.57, HBA 8, HBD 2, PSA 91.43, QED 0.35
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc34)n[nH]2)cc(OC)c1
InChIKey: YZGHBQVWFXWJBG-KDURUIRLSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 501.64, ALogP 4.43, HBA 8, HBD 2, PSA 91.43, QED 0.37
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCCN(C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIKey: RUTOEDUMQAHEDL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 487.61, ALogP 4.04, HBA 8, HBD 2, PSA 91.43, QED 0.38
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCC(N(C)C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIKey: KKZQMCOLHGTWLO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.64, ALogP 4.43, HBA 8, HBD 2, PSA 91.43, QED 0.35
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCC(N(C)C)C5)ccc34)n[nH]2)cc(OC)c1
InChIKey: WUVQIQJXCQHNME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 487.61, ALogP 4.04, HBA 8, HBD 2, PSA 91.43, QED 0.37
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(C5CCN(C)CC5)ccc34)n[nH]2)cc(OC)c1
InChIKey: MHQMZFNNZJVUKF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 472.59, ALogP 4.71, HBA 7, HBD 2, PSA 88.19, QED 0.38
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCOCC5)ccc34)n[nH]2)cc(OC)c1
InChIKey: XWPFWXQISUCYHZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 460.54, ALogP 3.74, HBA 8, HBD 2, PSA 97.42, QED 0.41
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(NCCN5CCOCC5)ccc34)n[nH]2)cc(OC)c1
InChIKey: RRUKQYUSSNTAOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.61, ALogP 3.64, HBA 9, HBD 3, PSA 109.45, QED 0.28
Compound (SMILES): COCCNc1ccc2c(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)ncnc2c1
InChIKey: GLMJUNWCJAUOLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 448.53, ALogP 3.96, HBA 8, HBD 3, PSA 106.21, QED 0.3
Compound (SMILES): COCCOc1ccc2c(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)ncnc2c1
InChIKey: PTVBKVUKGVKIDS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 449.51, ALogP 3.92, HBA 8, HBD 2, PSA 103.41, QED 0.33
Compound (SMILES): CCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nc(Cl)nc3c2)CC1
InChIKey: KLVPBLIMTASWJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 522.05, ALogP 4.69, HBA 8, HBD 2, PSA 91.43, QED 0.31
Compound (SMILES): CCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nccc3c2)CC1
InChIKey: YQMWEDIEMJNMPV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 486.62, ALogP 4.65, HBA 7, HBD 2, PSA 78.54, QED 0.36
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccccc3)cc(N3CCN(C)CC3)nc21
InChIKey: LABSLKNETFNUAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.56, ALogP 3.29, HBA 6, HBD 0, PSA 58.44, QED 0.64
Compound (SMILES): CCc1ccc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)cc1
InChIKey: LBZMBFXUYVOEEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.61, ALogP 3.85, HBA 6, HBD 0, PSA 58.44, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21
InChIKey: RYBRXOLQVVUVSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.56, ALogP 4.31, HBA 6, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3cccc(C(F)(F)F)c3)cc(N3CCN(C)CC3)nc21
InChIKey: XMZPXAYYBORJQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.56, ALogP 4.31, HBA 6, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccccc3C(F)(F)F)cc(N3CCN(C)CC3)nc21
InChIKey: FTQFFUFTPXRJIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.56, ALogP 4.31, HBA 6, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)cc1
InChIKey: OGYHYPVUHUXITF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.59, ALogP 3.3, HBA 7, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(OCc4ccccc4)cc3)cc(N3CCN(C)CC3)nc21
InChIKey: POFPGNGXPMKIRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 518.68, ALogP 4.87, HBA 7, HBD 0, PSA 67.67, QED 0.33
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(O)cc3)cc(N3CCN(C)CC3)nc21
InChIKey: YLOWHETUDKIVOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.56, ALogP 2.99, HBA 7, HBD 1, PSA 78.67, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C#N)cc3)cc(N3CCN(C)CC3)nc21
InChIKey: STZIWXJYZJCDMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.57, ALogP 3.16, HBA 7, HBD 0, PSA 82.23, QED 0.61
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(=O)N(C)C)cc3)cc(N3CCN(C)CC3)nc21
InChIKey: BRVSKBDIAQYZNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 483.64, ALogP 2.99, HBA 7, HBD 0, PSA 78.75, QED 0.54
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc4[nH]ccc4c3)cc(N3CCN(C)CC3)nc21
InChIKey: PRQQYPXIMIPIPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.6, ALogP 3.77, HBA 6, HBD 1, PSA 74.23, QED 0.5
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3cccnc3)cc(N3CCN(C)CC3)nc21
InChIKey: UFEABECFKJGHBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 413.55, ALogP 2.68, HBA 7, HBD 0, PSA 71.33, QED 0.64
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(=O)[nH]c3)cc(N3CCN(C)CC3)nc21
InChIKey: NPCMXOAZPFEQFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.55, ALogP 1.98, HBA 7, HBD 1, PSA 91.3, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3cnn(C)c3)cc(N3CCN(C)CC3)nc21
InChIKey: GOZJSPMFVMLNQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.55, ALogP 2.02, HBA 8, HBD 0, PSA 76.26, QED 0.63
Compound (SMILES): Cc1cc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)c(C)s1
InChIKey: OENRUMHRBQYCEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.64, ALogP 3.97, HBA 7, HBD 0, PSA 58.44, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1cc(N2CCN(C)CC2)nc2c1ccn2S(=O)(=O)CC(C)C
InChIKey: STYYKXJXEIVGHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.56, ALogP 2.89, HBA 8, HBD 0, PSA 84.47, QED 0.61
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c3ccn(S(C)(=O)=O)c3n2)CC1
InChIKey: ITGAXTFBUHEDGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 438.48, ALogP 3.28, HBA 6, HBD 0, PSA 58.44, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21
InChIKey: FVPJTSVRXNIKNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.53, ALogP 4.06, HBA 6, HBD 0, PSA 58.44, QED 0.58
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c3ccn(S(=O)(=O)C4CCCCC4)c3n2)CC1
InChIKey: MAQJPWRPCIFRMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.59, ALogP 4.98, HBA 6, HBD 0, PSA 58.44, QED 0.5
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c3ccn(S(=O)(=O)C4CCOCC4)c3n2)CC1
InChIKey: YDIDXPKIMIHSET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.57, ALogP 3.83, HBA 7, HBD 0, PSA 67.67, QED 0.53
Compound (SMILES): COCCS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21
InChIKey: SSZMVCXZZWIPDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.53, ALogP 3.3, HBA 7, HBD 0, PSA 67.67, QED 0.54
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCNCC3)nc21
InChIKey: CRZWHAXESOORIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor in HEK293 cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.53, ALogP 3.97, HBA 6, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): COc1cc2nc(N3CCC(N(C)C(=O)[C@H]4CCCN4)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: WEQOJZXISUCIHX-OAQYLSRUSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Induction of CCR4 internalisation in human HUT78 cells after 30 mins by flow cytometry
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 543.04, ALogP 4.36, HBA 8, HBD 2, PSA 91.85, QED 0.45
Compound (SMILES): Cl.Cl.Clc1ccc(CNc2ccnc(N3CCC4(CCNC4)CC3)n2)c(Cl)c1
InChIKey: FDMVDAQNAKXXAJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 392.33, ALogP 3.98, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): O=C(C1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: FCBVISPGBVZJDX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.45, ALogP 3.97, HBA 6, HBD 2, PSA 73.39, QED 0.66
Compound (SMILES): O=C([C@H]1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: FCBVISPGBVZJDX-HXUWFJFHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.45, ALogP 3.97, HBA 6, HBD 2, PSA 73.39, QED 0.66
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: FCBVISPGBVZJDX-FQEVSTJZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 489.45, ALogP 3.97, HBA 6, HBD 2, PSA 73.39, QED 0.66
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: QHNRPKQSSSAFSM-OAQYLSRUSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 503.48, ALogP 4.36, HBA 6, HBD 2, PSA 73.39, QED 0.63
Compound (SMILES): O=C([C@@H]1CCCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: QHNRPKQSSSAFSM-NRFANRHFSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.48, ALogP 4.36, HBA 6, HBD 2, PSA 73.39, QED 0.63
Compound (SMILES): O=C(C1CCNC1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1.O=C(O)C(F)(F)F
InChIKey: DAGYVHTXPPVTTM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.45, ALogP 3.82, HBA 6, HBD 2, PSA 73.39, QED 0.67
Compound (SMILES): O=C(C1CCCNC1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: PQOZPJUVFNTYPQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.48, ALogP 4.21, HBA 6, HBD 2, PSA 73.39, QED 0.64
Compound (SMILES): CNCC(=O)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUBUTCLCAAJHEI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.41, ALogP 3.43, HBA 6, HBD 2, PSA 73.39, QED 0.68
Compound (SMILES): O=C(C1CCCCC1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: OMZRSIQMTWYCAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.49, ALogP 5.79, HBA 5, HBD 1, PSA 61.36, QED 0.56
Compound (SMILES): O=C(c1ccccn1)N1CCC2(CCN(c3nccc(NCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: YYRRYWWMNLUWON-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 497.43, ALogP 4.92, HBA 6, HBD 1, PSA 74.25, QED 0.54
Compound (SMILES): Clc1ccc(CNc2ccnc(N3CCC4(CCN(CC5CCCN5)C4)CC3)n2)c(Cl)c1
InChIKey: ZALVCIBELBSJOR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.47, ALogP 4.44, HBA 6, HBD 2, PSA 56.32, QED 0.64
Compound (SMILES): Clc1ccc(CNc2ccnc(N3CCC4(CCN(C[C@@H]5CCCN5)C4)CC3)n2)c(Cl)c1
InChIKey: ZALVCIBELBSJOR-FQEVSTJZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.47, ALogP 4.44, HBA 6, HBD 2, PSA 56.32, QED 0.64
Compound (SMILES): Clc1ccc(CNc2ccnc(N3CCC4(CCN(C[C@H]5CCCN5)C4)CC3)n2)c(Cl)c1
InChIKey: ZALVCIBELBSJOR-HXUWFJFHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.47, ALogP 4.44, HBA 6, HBD 2, PSA 56.32, QED 0.64
Compound (SMILES): Clc1ccc(CNc2ccnc(N3CCC4(CCN(CC5CCCCN5)C4)CC3)n2)c(Cl)c1
InChIKey: OJZLGTGMVQJHRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.5, ALogP 4.83, HBA 6, HBD 2, PSA 56.32, QED 0.61
Compound (SMILES): O=C(C1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(F)cc4F)n3)CC2)C1
InChIKey: CMJACRNBDGXILO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.54, ALogP 2.94, HBA 6, HBD 2, PSA 73.39, QED 0.72
Compound (SMILES): Fc1ccc(CNc2ccnc(N3CCC4(CCN(CC5CCCN5)C4)CC3)n2)c(F)c1
InChIKey: FSDWNJPKSHXSJP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 442.56, ALogP 3.41, HBA 6, HBD 2, PSA 56.32, QED 0.72
Compound (SMILES): CN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(C(=O)C4CCCN4)C3)CC2)n1
InChIKey: XJDIUCAMHVODIH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 503.48, ALogP 3.99, HBA 6, HBD 1, PSA 64.6, QED 0.67
Compound (SMILES): CN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(CC4CCCN4)C3)CC2)n1
InChIKey: XTNGTZQKTPMVEY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 489.5, ALogP 4.46, HBA 6, HBD 1, PSA 47.53, QED 0.65
Compound (SMILES): COc1cccc(C(C(=O)NC(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)c1OC
InChIKey: HRXRTPAKBUARMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]-LSD from rat 5-Ht6 receptor expressed in HEK cells after 60 mins by liquid scintillation counting
Measurement: Ki = 211.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 449.55, ALogP 3.77, HBA 4, HBD 2, PSA 83.66, QED 0.62
Compound (SMILES): COCCN(Cc1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)c1cc(F)cc(F)c1
InChIKey: IJKVNSWSGUDBLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.53, ALogP 3.26, HBA 7, HBD 0, PSA 75.46, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cc(CN(CCC#N)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: JJYQOSCSPRWEDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 496.51, ALogP 3.53, HBA 7, HBD 0, PSA 90.02, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc(CN(CC#N)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: BRJZVQUFJJMCHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 482.49, ALogP 3.14, HBA 7, HBD 0, PSA 90.02, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: AKWMLDWUORVTLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.49, ALogP 3.01, HBA 7, HBD 0, PSA 75.46, QED 0.56
Compound (SMILES): CC(c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N1CCOc2c(F)cc(F)cc21
InChIKey: VOJWUCSPYMNKKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.51, ALogP 3.57, HBA 7, HBD 0, PSA 75.46, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN(C)c4cc(F)cc(F)c4)c3o2)CCO1
InChIKey: VDJLCUIWYWCCEO-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.5, ALogP 3.63, HBA 6, HBD 0, PSA 66.23, QED 0.57
Compound (SMILES): COCCN(Cc1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12)c1cc(F)cc(F)c1
InChIKey: ODXMHNGQPZYRBV-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.56, ALogP 3.65, HBA 7, HBD 0, PSA 75.46, QED 0.45
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cc(F)cc54)c3o2)CCO1
InChIKey: KLYFMVNJPUCDKG-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.51, ALogP 3.4, HBA 7, HBD 0, PSA 75.46, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N4CCOCC4)cc(CN4CCOc5c(F)cc(F)cc54)c3o2)CCO1
InChIKey: LTEDMYALSIJUBN-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.55, ALogP 3.17, HBA 8, HBD 0, PSA 84.69, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1
InChIKey: IKMGXHANXSBCRK-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.52, ALogP 3.26, HBA 7, HBD 0, PSA 75.46, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N4CCOCC4)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1
InChIKey: ODVYUEMZRYMHMR-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.56, ALogP 3.03, HBA 8, HBD 0, PSA 84.69, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cccc54)c3o2)CCO1
InChIKey: NAHLQGSZCFKYIR-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.52, ALogP 3.26, HBA 7, HBD 0, PSA 75.46, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N4CCOCC4)cc(CN4CCOc5c(F)cccc54)c3o2)CCO1
InChIKey: GQXSZGLSPJERMC-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.56, ALogP 3.03, HBA 8, HBD 0, PSA 84.69, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3ccc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: YCXOFUQHGUQXFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: ZCBWPTBPKMKOLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3ccccc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: PGCHEHMPTFJNJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.51, ALogP 2.73, HBA 7, HBD 0, PSA 75.46, QED 0.61
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1-c1nc2ccccc2[nH]1
InChIKey: CLRWMPFUTCKUQH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: PCSNHSCJJFGAOB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of ERK2-activated full length wild type MNK1a (unknown origin) using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 357.42, ALogP 3.58, HBA 4, HBD 2, PSA 87.9, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)c2)c1
InChIKey: VDWADUHIPOMAQX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of ERK2-activated full length wild type MNK1a (unknown origin) using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.54, ALogP 2.99, HBA 6, HBD 3, PSA 103.17, QED 0.45
Compound (SMILES): COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: NSJQROISOSHTBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.45, ALogP 3.64, HBA 7, HBD 4, PSA 116.43, QED 0.33
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: NCZZHJPXIOTLEV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 433.53, ALogP 5.39, HBA 6, HBD 0, PSA 64.02, QED 0.55
Compound (SMILES): N#Cc1ccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)cc1
InChIKey: QSVOJCHONNVSSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 458.54, ALogP 5.26, HBA 7, HBD 0, PSA 87.81, QED 0.53
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIKey: CCJPTUHRGOMHFX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 458.54, ALogP 5.26, HBA 7, HBD 0, PSA 87.81, QED 0.53
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: SNKGGFRMWKNLKZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 467.98, ALogP 6.04, HBA 6, HBD 0, PSA 64.02, QED 0.47
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: NGDWRADRMLWRND-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 501.53, ALogP 6.41, HBA 6, HBD 0, PSA 64.02, QED 0.41
Compound (SMILES): O=C(Oc1ccccc1Cl)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: DZPNHXSCIKSDIE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 467.98, ALogP 6.04, HBA 6, HBD 0, PSA 64.02, QED 0.47
Compound (SMILES): Cc1cc(C)cc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIKey: GVPBFOJUJMQPGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 461.59, ALogP 6, HBA 6, HBD 0, PSA 64.02, QED 0.48
Compound (SMILES): Cc1ccccc1OC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: MTEFYFBFEAYANN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 447.56, ALogP 5.7, HBA 6, HBD 0, PSA 64.02, QED 0.51
Compound (SMILES): Cc1ccc(C)c(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIKey: AULKKGFYASYRAO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.59, ALogP 6, HBA 6, HBD 0, PSA 64.02, QED 0.48
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: YCXPDVNHAGFJAY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 467.98, ALogP 6.04, HBA 6, HBD 0, PSA 64.02, QED 0.47
Compound (SMILES): Cc1cccc(C)c1OC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: JKEUHPVUASSZRZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.59, ALogP 6, HBA 6, HBD 0, PSA 64.02, QED 0.48
Compound (SMILES): Cc1cccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIKey: LGAYIUNIBCZOLY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.56, ALogP 5.7, HBA 6, HBD 0, PSA 64.02, QED 0.51
Compound (SMILES): Cc1ccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)cc1
InChIKey: VDLUGHZSHZDUJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.56, ALogP 5.7, HBA 6, HBD 0, PSA 64.02, QED 0.51
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(c2nc(C3=NOC4(CCCc5ccccc54)C3)cs2)CC1
InChIKey: URNFYWRHTPLVOO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.6, ALogP 5.88, HBA 6, HBD 0, PSA 64.02, QED 0.48
Compound (SMILES): O=C(Oc1cccnc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: DJQHNXUZIKWOKV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 434.52, ALogP 4.78, HBA 7, HBD 0, PSA 76.91, QED 0.59
Compound (SMILES): COc1ccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)cc1
InChIKey: ZSWJGXYCSOCUFF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 463.56, ALogP 5.4, HBA 7, HBD 0, PSA 73.25, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: UXKNUJIKJVFQDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.58, ALogP 5.73, HBA 5, HBD 1, PSA 66.82, QED 0.56
Compound (SMILES): O=C(Nc1nccs1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: ABHKOTMFSBTGPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 439.57, ALogP 4.88, HBA 7, HBD 1, PSA 79.71, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: QDWUGPSWQZHIER-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.55, ALogP 5.42, HBA 5, HBD 1, PSA 66.82, QED 0.6