lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)cn2c1
InChIKey: CFOTXBVSBAUSMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.44, ALogP 3.6, HBA 4, HBD 2, PSA 58.43, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4ccccc4)ccc3n2)cc1
InChIKey: JUJMCVCAHFVRPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 369.47, ALogP 5.55, HBA 3, HBD 1, PSA 46.4, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4cccnc4)ccc3n2)cc1
InChIKey: HRYXZJRQXNMUTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.46, ALogP 4.95, HBA 4, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4cccc4)ccc3n2)cc1
InChIKey: CCKSRTCMHOQKBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.45, ALogP 4.67, HBA 4, HBD 1, PSA 51.33, QED 0.58
Compound (SMILES): CC(C)(CO)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: TWTWHRSEPRILHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.43, ALogP 3.04, HBA 6, HBD 2, PSA 84.45, QED 0.56
Compound (SMILES): CC(C)(O)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: XTHZSIUQLMKARU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.41, ALogP 3, HBA 6, HBD 2, PSA 84.45, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl
InChIKey: BEEHSLSPGRHYOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NCCCCc1ccccc1)C(=O)NO
InChIKey: NDTZCIHIGLGCTF-ZFWWWQNUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 2.23, HBA 3, HBD 4, PSA 90.46, QED 0.32
Compound (SMILES): O=C(NCCCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: QDKHFNJIXLQMBN-SFHVURJKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.44, ALogP 2.43, HBA 3, HBD 4, PSA 90.46, QED 0.32
Compound (SMILES): O=C(NCCCCc1ccccc1)N[C@H](C(=O)NO)c1ccccc1
InChIKey: KEKOWZJLQAFPLD-KRWDZBQOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 341.41, ALogP 2.56, HBA 3, HBD 4, PSA 90.46, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1)N[C@H](C(=O)NO)c1ccccc1
InChIKey: YEISWMLQPRJWOS-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 299.33, ALogP 1.73, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)N[C@H](C(=O)NO)c1ccccc1
InChIKey: FQSDWNHVNLYJGT-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 313.36, ALogP 1.77, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)NO
InChIKey: UAOQQLAYOBSLMY-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 265.31, ALogP 1.73, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccco1)C(=O)NO
InChIKey: SADCJQHXESHDAD-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 269.3, ALogP 1, HBA 4, HBD 4, PSA 103.6, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XYEJAKNGQXQKEF-VMPREFPWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 by FRET reporter assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 635.74, ALogP 4.29, HBA 7, HBD 2, PSA 150.39, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: VKWIFJJSBFKANJ-CGIBELHQSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 by FRET reporter assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 732.81, ALogP -0.15, HBA 9, HBD 8, PSA 280.26, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C1NCCO1
InChIKey: HNRNHSSPRYSYIA-HCRAKGJFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 502.61, ALogP 1.58, HBA 7, HBD 3, PSA 126.07, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2cccnc2NCC2CCN(c3ccncc3)CC2)cc1
InChIKey: WKBVIYFWUMNAQD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.51, ALogP 4.07, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NC2(C(=O)NCC3CCN(c4ccncc4)CC3)CC2)cc1
InChIKey: KNMGZFZQPGPOCX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.5, ALogP 2.39, HBA 5, HBD 2, PSA 83.56, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c[nH]nc12
InChIKey: LYPKZGCWSASPDL-VXNCWWDNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human estradiol 17beta-dehydrogenase
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 294.4, ALogP 3.69, HBA 2, HBD 2, PSA 48.91, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3n[nH]cc3C[C@@H]12
InChIKey: RMERJKLVPVISOZ-XSYGEPLQSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human estradiol 17beta-dehydrogenase
Measurement: Ki = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.43, ALogP 3.99, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1cnoc12
InChIKey: BGVRTYSMUMLRIU-VXNCWWDNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human estradiol 17beta-dehydrogenase
Measurement: Ki = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 295.38, ALogP 3.95, HBA 3, HBD 1, PSA 46.26, QED 0.8
Compound (SMILES): O=c1c(O)c(Oc2ccccc2-c2ccc(CNc3nc(C(F)(F)F)nc4c3CCCC4)cc2)c1=O
InChIKey: UNNVPYNADHXGLX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Antagonist activity at angiotensin 2 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.46, ALogP 4.75, HBA 7, HBD 2, PSA 101.41, QED 0.37
Compound (SMILES): CC(=O)c1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1
InChIKey: OFZRQPFWQXICPT-DQEYMECFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 373.54, ALogP 5.98, HBA 2, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)cc1OC
InChIKey: OFSPGJNTHAPQHA-GOTSBHOMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 391.56, ALogP 5.8, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): Cc1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1
InChIKey: SBOYZYOGHJXPME-ZEQRLZLVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 345.53, ALogP 6.09, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: WLYQCAJVUYOBJP-GMAHTHKFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.5, ALogP 5.69, HBA 3, HBD 0, PSA 46.38, QED 0.37
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccccc2)cc1
InChIKey: QWFZWKTVXPXULR-GOTSBHOMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 331.5, ALogP 5.78, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3cccc(I)c3)[C@@H]1C2.[I-]
InChIKey: NCUXAFNJACNSGN-AKXYIILFSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.34, ALogP 4.86, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccccc3I)[C@@H]1C2.[I-]
InChIKey: RVHKDRLAHUGWFT-QJHJCNPRSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.34, ALogP 4.86, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+]3(C)CCc4ccccc4C3)[C@@H]1C2.[I-]
InChIKey: QXHIOJMNHUHFHH-FAUBAHPISA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.45, ALogP 4.18, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(F)cc3)[C@@H]1C2.[I-]
InChIKey: BNMFOFLJPOOPDY-AKXYIILFSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.43, ALogP 4.39, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(Br)cc3)[C@@H]1C2.[I-]
InChIKey: RYBFIDJGNQWAIM-AKXYIILFSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 349.34, ALogP 5.02, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(Cl)c(Cl)c3)[C@@H]1C2.[I-]
InChIKey: XHRPMUDOXHXHMH-MOGJOVFKSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.33, ALogP 5.56, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)CCc3ccc(Cl)cc3)[C@@H]1C2.[I-]
InChIKey: OQPMHLBMUHYMQS-QQTWVUFVSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 318.91, ALogP 4.95, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1cccc(-c2ccccc2)c1
InChIKey: SMUWJZUNFWKLMT-GOTSBHOMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 331.5, ALogP 5.78, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: NLMQXEACKGLLFE-REWPJTCUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 347.5, ALogP 5.9, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): C[N+](C)(Cc1ccc(I)cc1)CC12CC3CC(CC(C3)C1)C2.[I-]
InChIKey: XICSBCMHIZHPHH-UHFFFAOYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.36, ALogP 5.08, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): C[N+](C)(CCC12CC3CC(CC(C3)C1)C2)Cc1ccc(I)cc1.[I-]
InChIKey: SFBWWNHPOTYOFN-UHFFFAOYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.39, ALogP 5.47, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): C[N+](C)(C/C1=C/CCCCCC1)Cc1ccc(I)cc1.[I-]
InChIKey: JDFIOGARMQAPQO-OHGISNTKSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 384.33, ALogP 5.15, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)C(C[N+](C)(C)Cc1ccc(I)cc1)C2.[I-]
InChIKey: RRXSGAMFZLBULK-ZIZJZCHASA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.38, ALogP 5.33, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(I)cc3)[C@@H]1C2.[I-]
InChIKey: SKVCUVUTMKNPBM-AKXYIILFSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL11 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.34, ALogP 4.86, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC[N+](C)(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(I)cc1.[I-]
InChIKey: NEKLLCXCFSEDKW-JTHWGKKKSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.36, ALogP 5.25, HBA 0, HBD 0, PSA 0, QED 0.35
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1cccc(I)c1
InChIKey: FCRPXAAHDVYPCS-RDJZCZTQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.3, ALogP 4.72, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccccc1I
InChIKey: DGNNZDCVHAUCEY-HOTGVXAUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.3, ALogP 4.72, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccccc1
InChIKey: RJSUBBPCRCVWNC-IRXDYDNUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.41, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCc4ccccc4C3)[C@@H]1C2
InChIKey: BRXMGIBHAGPOLM-ROUUACIJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.42, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(F)cc1
InChIKey: APCTUEIYSPKDSY-RDJZCZTQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.39, ALogP 4.25, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(Cl)cc1
InChIKey: CPVVJVWXFWRPCY-RDJZCZTQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.85, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(Br)cc1
InChIKey: BGMZTQKGOMILFX-RDJZCZTQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.3, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(Cl)c(Cl)c1
InChIKey: VDKDUEDSYKCIRI-GJZGRUSLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 324.3, ALogP 5.42, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN(CCc1ccc(Cl)cc1)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIKey: JHZOYQKZONYJMT-WMZOPIPTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.88, ALogP 4.81, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Ic1ccc(CNCC2C3CC4CC(C3)CC2C4)cc1
InChIKey: AIBMIAMAEIKRTM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.3, ALogP 4.45, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CN(Cc1ccc(I)cc1)CC1C2CC3CC(C2)CC1C3
InChIKey: VFBDIKFFXNDETQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.33, ALogP 4.8, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN(CCC12CC3CC(CC(C3)C1)C2)Cc1ccc(I)cc1
InChIKey: ZIOSNLAOJRUKMN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.36, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CN(C/C1=C/CCCCCC1)Cc1ccc(I)cc1
InChIKey: MEBVDVKSUCNCRJ-VIZOYTHASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.29, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CN(Cc1ccc(I)cc1)CC1C[C@H]2CC[C@]1(C)C2(C)C
InChIKey: KNVBEUMTQORZCV-LQUOLJLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.34, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(I)cc1
InChIKey: GVEFUGRNWZPRKT-RDJZCZTQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 381.3, ALogP 4.72, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CCN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(I)cc1
InChIKey: YESORMBHZPPARY-WMZOPIPTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.33, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): C[N+](C)(Cc1ccc(I)cc1)CC1C2CC3CC(C2)CC1C3.[I-]
InChIKey: KMGCOFGVPVQZIQ-UHFFFAOYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.36, ALogP 4.94, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): O=S(=O)(O)Oc1ccc(C(F)F)cc1
InChIKey: XFZBMXOEFQYZPS-UHFFFAOYSA-N
Target: Arylsulfatase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P51691
Assay: Inhibition of Pseudomonas aeruginosa aryl sulfatase after 20 mins by spectrophotometry
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 224.18, ALogP 1.81, HBA 3, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): COc1c(C(C2CCCCC2)n2cnc3c(Cl)cccc32)ccc2c1C=CC(C)(C)O2
InChIKey: IBOFKTAMAYMIBO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human LN229 cells under hypoxia condition by HRE-luciferase reporter gene assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 436.98, ALogP 7.05, HBA 4, HBD 0, PSA 36.28, QED 0.44
Compound (SMILES): Cc1ccc(Cn2nc(-c3nc4ccc(-c5ccc(Cl)cc5)cc4[nH]3)cc2C)cc1
InChIKey: ZABGYSAZFSNLAY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells under hypoxia condition by HRE-luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.92, ALogP 6.41, HBA 3, HBD 1, PSA 46.5, QED 0.37
Compound (SMILES): COC(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIKey: DDSDQTSUZNQOAY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT in rat liver microsomes
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 416.52, ALogP 5.4, HBA 4, HBD 1, PSA 64.21, QED 0.57
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UWIFJFUTIHDNNB-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity to FOXM1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.35, ALogP 6.17, HBA 5, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)n3nc(N)nc3c2)c1
InChIKey: QPOFJLQXTHTRGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.41, ALogP 1.59, HBA 7, HBD 2, PSA 115.27, QED 0.68
Compound (SMILES): CCCNS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: YVFBCMVHJYQPKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 332.39, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.72
Compound (SMILES): CC(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: HRZFUMGOVROJJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.39, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Inhibition of RIOK2
Measurement: IC50 > 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): Nc1nc2cc(-c3cncc(S(=O)(=O)NCC(F)(F)F)c3)ccn2n1
InChIKey: MZDYHMWDNMLKSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.33, ALogP 1.21, HBA 7, HBD 2, PSA 115.27, QED 0.71
Compound (SMILES): CC(C)(NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1)C(F)(F)F
InChIKey: QEHDGYWAXQTRQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.39, ALogP 1.99, HBA 7, HBD 2, PSA 115.27, QED 0.69
Compound (SMILES): Nc1nc2cc(-c3cncc(S(=O)(=O)Nc4ccccc4)c3)ccn2n1
InChIKey: UHGIAVQHWGJRKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.41, ALogP 2.17, HBA 7, HBD 2, PSA 115.27, QED 0.57
Compound (SMILES): Nc1nc2cc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)ccn2n1
InChIKey: AGOVQMAPVNSPIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.43, ALogP 1.85, HBA 7, HBD 2, PSA 115.27, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: MWWTWWBMSMSISW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.42, ALogP 1.4, HBA 7, HBD 1, PSA 106.48, QED 0.75
Compound (SMILES): CC1(C)CCN1S(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IUFIBKUHDBFWOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 358.43, ALogP 1.55, HBA 7, HBD 1, PSA 106.48, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: HONAHTYKAJCBTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 289.32, ALogP 0.78, HBA 7, HBD 1, PSA 103.24, QED 0.75
Compound (SMILES): Nc1nc2cc(-c3cncc(S(N)(=O)=O)c3)ccn2n1
InChIKey: BVAIASCEGGMUQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.31, ALogP 0.02, HBA 7, HBD 2, PSA 129.26, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: MDBIXUKQOSSWPT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 304.34, ALogP 0.28, HBA 7, HBD 2, PSA 115.27, QED 0.72
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIKey: RFXXESOWGZZTJX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.42, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(C(C)=O)cc2)cc1)n1cncn1
InChIKey: IIRSLIBRUAZIJO-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 392.46, ALogP 4.01, HBA 7, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): CC(C)(C(=O)O)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1
InChIKey: KKRDUARDBIREMO-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 4.33, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): CC(C)(C(=O)O)C(c1ccc(Nc2ccc(C(=O)O)cc2)cc1)n1cncn1
InChIKey: JDLUQANAFAMTPT-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 380.4, ALogP 3.42, HBA 6, HBD 3, PSA 117.34, QED 0.57
Compound (SMILES): CNC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1
InChIKey: XXWMAMCGORMRNI-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.45, ALogP 3.99, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CCNC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1
InChIKey: YQROPEFKPYTAAN-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.48, ALogP 4.38, HBA 4, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): CNC(=O)C(C)(C)C(c1ccc(Nc2ccc(OC)cc2)cc1)n1ccnc1
InChIKey: RVVFDYIKSLZLNR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.48, ALogP 4, HBA 5, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): CNC(=O)C(C)(C)C(c1ccc(Nc2ccc(Cl)cc2)cc1)n1ccnc1
InChIKey: UQQAUGSCZCQMBX-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.89, ALogP 4.64, HBA 4, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): CNC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIKey: UJHBFYFGUWEEBR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.44, ALogP 3.38, HBA 5, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)s1.F[P-](F)(F)(F)(F)F
InChIKey: KUMMNYRESZHNFN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.75, ALogP 5.85, HBA 4, HBD 0, PSA 9.49, QED 0.2
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)N4CCCCC4)s3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F
InChIKey: QWYRPNGPDJXGII-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured after 20 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.69, ALogP 5.46, HBA 4, HBD 0, PSA 26.56, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3c4c5c(cc23)CCCN5CCC4)s1.F[P-](F)(F)(F)(F)F
InChIKey: HSIRINBKKYWQPJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.76, ALogP 5.95, HBA 4, HBD 0, PSA 26.56, QED 0.25
Compound (SMILES): CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3c4c5c(cc23)CCCN5CCC4)s1.F[P-](F)(F)(F)(F)F
InChIKey: FINNTSGVQGUGQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 532.82, ALogP 6.48, HBA 4, HBD 0, PSA 9.49, QED 0.17
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccc(C(=O)N4CCCCC4)s3)c3cc4c5c(c3sc-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: OGFOUPLVUXSJBN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 528.77, ALogP 6.09, HBA 4, HBD 0, PSA 26.56, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc4c(cc23)C(C)(C)CCN4C)s1.F[P-](F)(F)(F)(F)F
InChIKey: VBIQKWKRZUWEPO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine addition by scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 518.77, ALogP 6.37, HBA 4, HBD 0, PSA 26.56, QED 0.23
Compound (SMILES): CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc4c(cc23)C(C)(C)CCN4C)s1.F[P-](F)(F)(F)(F)F
InChIKey: NTTZIPWERYVBDS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 534.84, ALogP 6.9, HBA 4, HBD 0, PSA 9.49, QED 0.16
Compound (SMILES): CN1CCC(C)(C)c2cc3c(-c4ccc(C(=O)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21.F[P-](F)(F)(F)(F)F
InChIKey: WPKPHIXSZYPMFU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 530.78, ALogP 6.51, HBA 4, HBD 0, PSA 26.56, QED 0.22
Compound (SMILES): CN1CCC(C)(C)c2cc3c(-c4ccc(C(=S)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21.F[P-](F)(F)(F)(F)F
InChIKey: UIHSPVXPYWHUQX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 546.85, ALogP 7.05, HBA 4, HBD 0, PSA 9.49, QED 0.15
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(N2CCCC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: SFTXWTFOFQQZCN-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 425.44, ALogP 5.08, HBA 6, HBD 2, PSA 95.67, QED 0.41
Compound (SMILES): CC1CCCN(c2cc(Nc3cccc(C(=O)O)c3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: QIYZLTZRHDPPLN-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 453.5, ALogP 5.72, HBA 6, HBD 2, PSA 95.67, QED 0.36
Compound (SMILES): CC1CCCN(c2cc(Cc3ccc(C(=O)O)cc3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: UQOANBCHMACUSW-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 452.51, ALogP 5.56, HBA 5, HBD 1, PSA 83.64, QED 0.38
Compound (SMILES): CC1CCCCN1c1cc(Nc2cccc(C(=O)O)c2)c2c3c(onc13)-c1ccccc1C2=O
InChIKey: FCGAQHSMQNWTOD-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 5.86, HBA 6, HBD 2, PSA 95.67, QED 0.35
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc32)c1C
InChIKey: QAXQRXZBXHBFPQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 371.83, ALogP 2.08, HBA 7, HBD 2, PSA 99.08, QED 0.54
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c1C
InChIKey: IUDRMGNLGRKNHR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.86, ALogP 2.47, HBA 7, HBD 2, PSA 99.08, QED 0.53
Compound (SMILES): COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc32)c1C
InChIKey: OXMHCARRTDCOFP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.86, ALogP 2.66, HBA 7, HBD 2, PSA 99.08, QED 0.64
Compound (SMILES): O=Cc1ccnc2c1ccc1c(C=O)ccnc12
InChIKey: HCJOBZLFARGFLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.23, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): OCc1ccc2ccc3ccc(CO)nc3c2n1
InChIKey: IEPOQNOTFLXUPQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 1.77, HBA 4, HBD 2, PSA 66.24, QED 0.67
Compound (SMILES): O=Cc1ccc2ccc3ccc(C=O)nc3c2n1
InChIKey: RHXOPVFYZBGQGA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.23, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIKey: AHEMFMCEBIJRMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.72, ALogP 3.86, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Cc1cccc(-c2cccc(C)n2)n1
InChIKey: OHJPGUSXUGHOGE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(C)cn2)nc1
InChIKey: PTRATZCAGVBFIQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1ccnc(-c2cc(OC)ccn2)c1
InChIKey: IMEVSAIFJKKDAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.24, QED 0.79
Compound (SMILES): Cc1cnc2c(ccc3cc(C)cnc32)c1
InChIKey: KSACKJIWQPGKMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1cnc2c(ccc3cccnc32)c1
InChIKey: PBIOPYCIDCAUBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: TWMXGXSGGIIQDM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to Histamine H1 receptor
Measurement: Ki = 3839 nM (pChEMBL 5.420000076293945)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1OC
InChIKey: FOTUXOOYRRRHFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89