lovingscience/chembl-v37-raw-activities huggingface dataset:
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 513.65, ALogP 4.57, HBA 8, HBD 2, PSA 91.43, 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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 108.2 nM (pChEMBL 6.96999979019165)
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 in human SNU16 cells assessed as suppression of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO 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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 1231 nM (pChEMBL 5.909999847412109)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]NMSP from human dopamine D2S receptor expressed in CHO cell membrane incubated for 1 hr by scintillation counting method
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.53, ALogP 3.97, HBA 6, HBD 1, PSA 67.23, QED 0.62
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: Antagonist activity at CCR4 in human PBMC assessed as inhibition of actin polymerization by flow cytometry
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
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: Induction of CCR4 internalisation in human HUT78 cells after 30 mins by flow cytometry
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
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: Induction of CCR4 internalisation in human HUT78 cells after 30 mins by flow cytometry
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 475.47, ALogP 4.44, HBA 6, HBD 2, PSA 56.32, QED 0.64
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: Antagonist activity at human CCR4 expressed in CHO cells by [35S]GTPgammaS assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
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(CC4CCCN4)C3)CC2)n1
InChIKey: XTNGTZQKTPMVEY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human PBMC assessed as inhibition of actin polymerization by flow cytometry
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 489.5, ALogP 4.46, HBA 6, HBD 1, PSA 47.53, QED 0.65
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.49, ALogP 3.01, HBA 7, HBD 0, PSA 75.46, QED 0.56
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.5, ALogP 3.63, HBA 6, HBD 0, PSA 66.23, QED 0.57
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha 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 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)N(C)C)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1
InChIKey: IKMGXHANXSBCRK-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha 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 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)N(C)C)cc(CN4CCOc5c(F)cccc54)c3o2)CCO1
InChIKey: NAHLQGSZCFKYIR-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha 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 481.52, ALogP 3.26, HBA 7, HBD 0, PSA 75.46, QED 0.57
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1-c1nc2ccccc2[nH]1
InChIKey: CLRWMPFUTCKUQH-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 = 120 nM (pChEMBL 6.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK2b using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 1 hr by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK2b using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.54, ALogP 2.99, HBA 6, HBD 3, PSA 103.17, QED 0.45
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: NCZZHJPXIOTLEV-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver esterase using 4-nitrophenyl butyrate substrate assessed as reduction in p-nitrophenol release measured over 5 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 assessed as enzyme inactivation using D-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
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: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver esterase using 4-nitrophenyl butyrate substrate assessed as reduction in p-nitrophenol release measured over 5 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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: Ki = 0.0336 nM (pChEMBL 10.470000267028809)
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: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver esterase using 4-nitrophenyl butyrate substrate assessed as reduction in p-nitrophenol release measured over 5 mins
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
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: Ki = 3.962 nM (pChEMBL 8.399999618530273)
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: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver esterase using 4-nitrophenyl butyrate substrate assessed as reduction in p-nitrophenol release measured over 5 mins
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
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: Ki = 3.302 nM (pChEMBL 8.479999542236328)
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: Ki = 0.0383 nM (pChEMBL 10.420000076293945)
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: Ki = 188.68 nM (pChEMBL 6.71999979019165)
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 assessed as enzyme inactivation using D-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
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: Ki = 0.0185 nM (pChEMBL 10.729999542236328)
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: Ki = 2.735 nM (pChEMBL 8.5600004196167)
Descriptors: MW 473.6, ALogP 5.88, HBA 6, HBD 0, PSA 64.02, QED 0.48
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: Ki = 56.6 nM (pChEMBL 7.25)
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 assessed as enzyme inactivation using D-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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 assessed as enzyme inactivation using D-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.55, ALogP 5.42, HBA 5, HBD 1, PSA 66.82, QED 0.6
Compound (SMILES): CCOC(=O)CNC(=O)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: MFZBPEUZFAVYER-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 assessed as enzyme inactivation using D-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.54, ALogP 3.46, HBA 7, HBD 1, PSA 93.12, QED 0.69
Compound (SMILES): O=C(Nc1cnccn1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: BDEAKSNPGPJPSD-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: Ki = 0.924 nM (pChEMBL 9.029999732971191)
Descriptors: MW 434.53, ALogP 4.21, HBA 7, HBD 1, PSA 92.6, QED 0.66
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: SCBOCDMAERDDEZ-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: Ki = 2.358 nM (pChEMBL 8.630000114440918)
Descriptors: MW 434.53, ALogP 4.21, HBA 7, HBD 1, PSA 92.6, QED 0.66
Compound (SMILES): O=C(Oc1ccccc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: GNSVKGUJLCUUML-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: Ki = 0.147 nM (pChEMBL 9.829999923706055)
Descriptors: MW 434.52, ALogP 4.33, HBA 7, HBD 0, PSA 67.26, QED 0.61
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIKey: JHMJDWDCRXDUPO-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: Ki = 0.0185 nM (pChEMBL 10.729999542236328)
Descriptors: MW 459.53, ALogP 4.2, HBA 8, HBD 0, PSA 91.05, QED 0.58
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: NNNDFWNUSYAEGF-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: Ki = 0.0147 nM (pChEMBL 10.829999923706055)
Descriptors: MW 502.52, ALogP 5.35, HBA 7, HBD 0, PSA 67.26, QED 0.48
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: SMVZCHXCMBHRPE-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: Ki = 0.0185 nM (pChEMBL 10.729999542236328)
Descriptors: MW 479.52, ALogP 4.24, HBA 9, HBD 0, PSA 110.4, QED 0.4
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1
InChIKey: ASWHWIOVGCDORU-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 529.6, ALogP 4.84, HBA 8, HBD 2, PSA 124.44, QED 0.33
Compound (SMILES): Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: VJMKOJIIWRQGGS-DEOSSOPVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.64, ALogP 5.33, HBA 8, HBD 1, PSA 115.65, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1
InChIKey: APLUVSDJOJLJMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 309.33, ALogP 1.69, HBA 5, HBD 2, PSA 102.9, QED 0.77
Compound (SMILES): CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1
InChIKey: GBSRCBQTEFSKDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 323.36, ALogP 2.08, HBA 5, HBD 2, PSA 102.9, QED 0.77
Compound (SMILES): Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIKey: XDVAZFKKAPLYBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.41, ALogP 2.72, HBA 5, HBD 2, PSA 102.9, QED 0.76
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1
InChIKey: BBJXBDKRIWATBY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.49, ALogP 2.59, HBA 7, HBD 3, PSA 141.23, QED 0.56
Compound (SMILES): Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: NSUMCARKFXNFEN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 464.53, ALogP 3.07, HBA 7, HBD 2, PSA 132.44, QED 0.61
Compound (SMILES): Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21
InChIKey: LUDJZXVDDBSMKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 expressed in baculovirus expression system using Z'-LYTE Try6 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.4, ALogP 2.99, HBA 5, HBD 2, PSA 102.9, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIKey: PKNUEHBCMNVIHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 2, PSA 92.15, QED 0.66
Compound (SMILES): CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIKey: RQMHEIBGIMINQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.52, ALogP 2.81, HBA 6, HBD 2, PSA 92.15, QED 0.61
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIKey: YBFAZCVRVKUCIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.57, ALogP 3.45, HBA 6, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1
InChIKey: AQUDCYSUIIFMRC-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.65, ALogP 3.31, HBA 8, HBD 3, PSA 130.48, QED 0.4
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: GOXSAAVXSUUEEM-QHCPKHFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 561.69, ALogP 3.8, HBA 8, HBD 2, PSA 121.69, QED 0.45
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21
InChIKey: DSFBABFSUFTFPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 493.57, ALogP 3.58, HBA 7, HBD 2, PSA 115.94, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIKey: JJAKLXKKJVUPJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 436.52, ALogP 2.05, HBA 7, HBD 2, PSA 101.38, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIKey: VUBOLLJBJPCSSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.54, ALogP 2.44, HBA 7, HBD 2, PSA 101.38, QED 0.51
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIKey: ZASOBZCIMVEQFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.6, ALogP 3.07, HBA 7, HBD 2, PSA 101.38, QED 0.51
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1
InChIKey: MQIDSTYDNWIAEV-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 565.68, ALogP 2.94, HBA 9, HBD 3, PSA 139.71, QED 0.34
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
InChIKey: SAZWUTUBXPYLSU-DEOSSOPVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 591.71, ALogP 3.43, HBA 9, HBD 2, PSA 130.92, QED 0.38
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21
InChIKey: UQZJYSAYRDKDNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in GMCSF-stimulated human TF1 cells assessed as suppression of STAT5 phosphorylation preincubated for 2 hrs followed by GMCSF stimulation for 50 mins by FACS reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 523.6, ALogP 3.21, HBA 8, HBD 2, PSA 125.17, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2SC)c1
InChIKey: JGVSJOHBWPEWKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 506.63, ALogP 4.62, HBA 9, HBD 2, PSA 91.85, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2SC)c1
InChIKey: UGWGOOAEFJICES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 534.64, ALogP 4.54, HBA 9, HBD 2, PSA 108.92, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3OC)ncc2SC)c1
InChIKey: BULITYBNVIHSDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 570.7, ALogP 3.95, HBA 10, HBD 2, PSA 125.99, QED 0.27