lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DTPFWVRGMSGVPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.61, ALogP 5.16, HBA 5, HBD 1, PSA 94.78, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FXUVMEINVSOBBC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 451.53, ALogP 4.87, HBA 5, HBD 1, PSA 94.78, QED 0.47
Compound (SMILES): Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIKey: NLJGYOWLAWTHSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.36, ALogP 4.9, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CO)ncn3)ccc21
InChIKey: KSNTWEXIIUNPMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.37, ALogP 4.81, HBA 6, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIKey: LKIVAEYQGVYZTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.41, ALogP 5.04, HBA 6, HBD 2, PSA 81.07, QED 0.45
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
InChIKey: OQCQXSQLVCYSLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 459.4, ALogP 5.18, HBA 6, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CCNC4)ccc21
InChIKey: FKMYXQCCIDUXCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.42, ALogP 4.97, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CNCC4)ccc21
InChIKey: HUJREQGDGGDHRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.42, ALogP 4.97, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)CN1
InChIKey: NSHMANQZSCXBCX-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.45, ALogP 5.36, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): C[C@@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)CN1
InChIKey: NSHMANQZSCXBCX-CQSZACIVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.45, ALogP 5.36, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1
InChIKey: JBOYOHAVGPIMTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.46, ALogP 5.23, HBA 6, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): CCN1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1
InChIKey: KDTHRSNAQKQRGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.48, ALogP 5.7, HBA 6, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: MZQWCIIFQKKAQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 439.4, ALogP 4.93, HBA 6, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): C[C@@H]1NCc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c21
InChIKey: IOYGLPLYVXPZNZ-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse BaF3 cells using poly(Glu,Tyr) as substrate after 10 mins by scintillation counting analysis in presence of [33]ATP
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 453.42, ALogP 5.49, HBA 6, HBD 2, PSA 81.07, QED 0.43
Compound (SMILES): C[C@H]1NCc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c21
InChIKey: IOYGLPLYVXPZNZ-CYBMUJFWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.42, ALogP 5.49, HBA 6, HBD 2, PSA 81.07, QED 0.43
Compound (SMILES): Cc1cncc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)c1
InChIKey: ZVJXIMCXLQUCHK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.44, ALogP 3.65, HBA 7, HBD 2, PSA 93.96, QED 0.55
Compound (SMILES): CC(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)n[nH]1
InChIKey: AMLGSOPRYBWTJD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.47, ALogP 3.8, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)n[nH]1
InChIKey: SXKHSIQYCDIJSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.5, ALogP 3.97, HBA 7, HBD 3, PSA 109.75, QED 0.45
Compound (SMILES): CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CCNC6)ccc43)n[nH]2)CC1
InChIKey: CXHHBESKHSJGOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.48, ALogP 3.72, HBA 7, HBD 3, PSA 109.75, QED 0.46
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1
InChIKey: WFJQCQNBWDAYSK-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CNC6)ccc43)n[nH]2)CC1
InChIKey: ADRMFUJERSSARP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 415.46, ALogP 3.68, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): C[C@@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1
InChIKey: WFJQCQNBWDAYSK-CQSZACIVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)no1
InChIKey: SBFPCZNJFKYNLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.48, ALogP 4.24, HBA 8, HBD 2, PSA 107.1, QED 0.5
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C(C)(C)C)on3)c2)CN1
InChIKey: AHXRMIUQZZTDFM-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.51, ALogP 4.62, HBA 8, HBD 2, PSA 107.1, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: LGSLBZUSMUWDMR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.46, ALogP 4.19, HBA 8, HBD 2, PSA 107.1, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)on1
InChIKey: FABQUSTYLUSZFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 418.46, ALogP 4.19, HBA 8, HBD 2, PSA 107.1, QED 0.51
Compound (SMILES): C[C@@H]1NCc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C(C)(C)C)on4)c3)c21
InChIKey: XVEHNJMVYGBING-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.48, ALogP 4.75, HBA 8, HBD 2, PSA 107.1, QED 0.48
Compound (SMILES): O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: IFWNPAWLKUVJGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.41, ALogP 3.77, HBA 8, HBD 2, PSA 107.1, QED 0.53
Compound (SMILES): CC(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: BZUCTUFPZCONDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.43, ALogP 4.02, HBA 8, HBD 2, PSA 107.1, QED 0.53
Compound (SMILES): CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CNC6)ccc43)no2)CC1
InChIKey: AFQALKXAMQITDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.44, ALogP 3.95, HBA 8, HBD 2, PSA 107.1, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(C2CC2)cs1
InChIKey: SNSVMMXFYJPMSF-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 224.33, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1cc2ccccc2s1
InChIKey: NAUSWBWHCCDNIU-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 300.41, ALogP 4.49, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COc1cccc2sc(NC(=O)c3cc4ccccc4s3)nc12
InChIKey: LTMLHZPFVDVWBU-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.43, ALogP 4.77, HBA 5, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCc1cc2c(=O)[nH]c(-c3ccoc3)nc2s1
InChIKey: WESMFTUKYUALDR-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 246.29, ALogP 2.81, HBA 4, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): CCc1cc2c(=O)[nH]c(C3CC3)nc2s1
InChIKey: GNLXHIJOMOFPFX-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 220.3, ALogP 2.42, HBA 3, HBD 1, PSA 45.75, QED 0.84
Compound (SMILES): Cc1sc2nc(-c3ccoc3)[nH]c(=O)c2c1C
InChIKey: NHIKEJUFBKZJPR-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.29, ALogP 2.86, HBA 4, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): O=c1[nH]c(-c2ccco2)nc2scc(-c3ccco3)c12
InChIKey: XYFWFJUUFUVFQR-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 284.3, ALogP 3.5, HBA 5, HBD 1, PSA 72.03, QED 0.61
Compound (SMILES): Cc1cc(-c2ccco2)[nH]n1
InChIKey: VVSHKLXYBAYORP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human recombinant PDE10A after 15 mins by surface plasmon resonance assay
Measurement: IC50 = 851000 nM (pChEMBL 3.069999933242798)
Descriptors: MW 148.16, ALogP 1.98, HBA 2, HBD 1, PSA 41.82, QED 0.67
Compound (SMILES): Cc1csc(-c2ccccn2)n1
InChIKey: GYEWUNYAQBBSPU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human recombinant PDE10A after 15 mins by surface plasmon resonance assay
Measurement: IC50 = 324000 nM (pChEMBL 3.490000009536743)
Descriptors: MW 176.24, ALogP 2.51, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): Cc1nocc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1
InChIKey: XYNIXGJWEDQXLX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.3, ALogP 2.5, HBA 5, HBD 3, PSA 112.49, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)c1
InChIKey: OKNVNKQJNMNNMY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.42, ALogP 2.61, HBA 5, HBD 3, PSA 120.6, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)c1Cl
InChIKey: MZSONBOADBXTJB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.8, ALogP 4.17, HBA 3, HBD 3, PSA 86.46, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1
InChIKey: OSGMULIPPPBILX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.8, ALogP 4.17, HBA 3, HBD 3, PSA 86.46, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1C(=O)Nc1ncc(-c2nc3ccccc3n2C)s1
InChIKey: XEPQGVMTJRGTCD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.88, ALogP 4.91, HBA 5, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ncc(-c3nc4ccccc4[nH]3)s2)c1
InChIKey: RTHSEVGWSBDFFR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.39, ALogP 3.81, HBA 5, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): Cn1c(-c2cnc(NC(=O)c3cccc(C#N)c3)s2)nc2ccccc21
InChIKey: XSQPRYDEYGCIAC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.41, ALogP 3.82, HBA 6, HBD 1, PSA 83.6, QED 0.6
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ncc(-c3nc4ccccc4n3CCN)s2)c1
InChIKey: CQBUNVICIJIFOC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.46, ALogP 3.24, HBA 7, HBD 2, PSA 109.62, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O
InChIKey: NPQUYHCCVTVAFY-QGZVFWFLSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA using pyruvate as substrate assessed as disappearance of NADH preincubated for 10 mins followed by substrate addition every 2.5 secs for 10 mins by fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 469.93, ALogP 2.14, HBA 9, HBD 2, PSA 103.31, QED 0.41
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccccc1NS(N)(=O)=O
InChIKey: JOJMSCKMPKOSOQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 560.32, ALogP 3.82, HBA 5, HBD 4, PSA 136.54, QED 0.33
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(F)c1NS(N)(=O)=O
InChIKey: JWIKHIUIWMSWID-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 578.31, ALogP 3.96, HBA 5, HBD 4, PSA 136.54, QED 0.32
Compound (SMILES): Cc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1NS(N)(=O)=O
InChIKey: BCBKKNBOFWMYCK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 574.35, ALogP 4.13, HBA 5, HBD 4, PSA 136.54, QED 0.31
Compound (SMILES): NCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: JFTUOYOFILGNQB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 588.37, ALogP 3.9, HBA 6, HBD 4, PSA 136.54, QED 0.28
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(CNS(N)(=O)=O)c1
InChIKey: SGVLAJYAPDCHSS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 574.35, ALogP 3.5, HBA 5, HBD 4, PSA 136.54, QED 0.31
Compound (SMILES): CC(NS(N)(=O)=O)c1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: BPTJKKYBPWVEJJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 588.37, ALogP 4.06, HBA 5, HBD 4, PSA 136.54, QED 0.29
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Oc2cc(F)c(F)c(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: PATLKHJBXKHOLA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 591.35, ALogP 5.1, HBA 5, HBD 3, PSA 110.52, QED 0.32
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Oc2c(F)c(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: QJQPYPJKRWACPE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.35, ALogP 5.1, HBA 5, HBD 3, PSA 110.52, QED 0.32
Compound (SMILES): NC(=O)c1c(Oc2cccc(NS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: HQMBALOFPJRXRM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 578.31, ALogP 3.96, HBA 5, HBD 4, PSA 136.54, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(Oc2cc(F)c(F)c(Nc3ccc(I)cc3F)c2C(N)=O)c1
InChIKey: ZNOYCWIYCSRUOY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.36, ALogP 4.56, HBA 5, HBD 3, PSA 113.76, QED 0.33
Compound (SMILES): NC(=O)c1c(Oc2ccc(F)c(NS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: LTQRQYGKFXIKSB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 596.3, ALogP 4.1, HBA 5, HBD 4, PSA 136.54, QED 0.24
Compound (SMILES): NC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: KQYTZJXGFPXBER-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.34, ALogP 3.64, HBA 5, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): NC(=O)c1c(Oc2cccc(CS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: VCPUFODQLXVLHF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 577.32, ALogP 4.13, HBA 5, HBD 3, PSA 124.51, QED 0.36
Compound (SMILES): NC(=O)c1c(Oc2ccc(F)c(NS(N)(=O)=O)c2F)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: XTXSCECNBYLYSO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 614.29, ALogP 4.24, HBA 5, HBD 4, PSA 136.54, QED 0.23
Compound (SMILES): Cc1c(NS(N)(=O)=O)cccc1Oc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1C(N)=O
InChIKey: SXZPVVYAPXMNHZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 592.34, ALogP 4.27, HBA 5, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: NFJCECRNQNFUMS-LNYXTUESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-FlpIn cell membranes assessed as inhibition of DAMGO-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1015.05
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCNC(=O)[C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(C)[C@@H]5C7)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: ZROXTJPGAFFWJD-RZUSPJENSA-O
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in CHO-FlpIn cell membranes assessed as inhibition of ICI199441-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1109.44
Compound (SMILES): COc1nnc(OCCCC(=O)NCCCCCCNC(=O)[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(O)ccc6c5[C@@]23CCN(C)[C@@H]4C6)nn1
InChIKey: WAGOKBIKBJNMMA-GPTYAFMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in CHO-FlpIn cell membranes assessed as inhibition of ICI199441-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 665.79, ALogP 2.08, HBA 12, HBD 3, PSA 170.15, QED 0.24
Compound (SMILES): CNCCNc1c2c(c(NCCNC)c3occc13)C(=O)c1ccccc1C2=O
InChIKey: WANXZCRSIOWLNA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 deacetylase activity using Arg-His-Lys-Lys(epsilon-acetyl)-AMC as substrate incubated for 45 mins by fluorescence analysis
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 392.46, ALogP 2.47, HBA 7, HBD 4, PSA 95.4, QED 0.27
Compound (SMILES): Cc1ccccc1OC[C@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LKDAIIBQGRVJMS-GOSISDBHSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA using pyruvate as substrate assessed as disappearance of NADH preincubated for 10 mins followed by substrate addition every 2.5 secs for 10 mins by fluorescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.51, ALogP 1.79, HBA 9, HBD 2, PSA 103.31, QED 0.43
Compound (SMILES): Cc1nc(C)c(C(=O)OC[C@H]2CCCO2)c(-c2ccccc2C(F)(F)F)c1C(=O)[O-].[Na+]
InChIKey: FIUPWUFBPHJHMA-BTQNPOSSSA-M
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA using pyruvate as substrate assessed as disappearance of NADH preincubated for 10 mins followed by substrate addition every 2.5 secs for 10 mins by fluorescence analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 423.39, ALogP 4.42, HBA 5, HBD 1, PSA 85.72, QED 0.72
Compound (SMILES): CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: HDFBYOGZOWGMHL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA using pyruvate as substrate assessed as disappearance of NADH preincubated for 10 mins followed by substrate addition every 2.5 secs for 10 mins by fluorescence analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 459.52, ALogP 4.45, HBA 7, HBD 0, PSA 103.12, QED 0.46
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIKey: MLYRMKRMNOWBAV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA using pyruvate as substrate assessed as disappearance of NADH preincubated for 10 mins followed by substrate addition every 2.5 secs for 10 mins by fluorescence analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 481.49, ALogP 2.8, HBA 9, HBD 3, PSA 166.62, QED 0.36
Compound (SMILES): O=C(Nc1ncnc2[nH]cnc12)c1cccc(-c2ccccc2)c1
InChIKey: ATPBILKKUGKQLK-UHFFFAOYSA-N
Target: Cytosolic purine 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P49902
Assay: Competitive inhibition of recombinant N-terminal truncated human cytosolic 5'-nucleotidase-2 assessed as inhibition of inosine 5'-monophosphate hydrolysis by rapid green malachite assay
Measurement: Ki = 950000 nM (pChEMBL 3.0199999809265137)
Descriptors: MW 315.34, ALogP 3.27, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): O=C(Nc1ncnc2[nH]cnc12)c1ccc(-c2ccccc2)cc1
InChIKey: AUZTYIATALWKIJ-UHFFFAOYSA-N
Target: Cytosolic purine 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P49902
Assay: Competitive inhibition of recombinant N-terminal truncated human cytosolic 5'-nucleotidase-2 assessed as inhibition of inosine 5'-monophosphate hydrolysis by rapid green malachite assay
Measurement: Ki = 2780000 nM (pChEMBL 2.559999942779541)
Descriptors: MW 315.34, ALogP 3.27, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: BFGRTJZGAMDLML-UGURYIEVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 500.72, ALogP 5.71, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: BFGRTJZGAMDLML-LAJRHNKVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.72, ALogP 5.71, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: WXLRHTRHXMQDDM-SEADGHMKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 514.75, ALogP 6.1, HBA 3, HBD 3, PSA 60.69, QED 0.31
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: WXLRHTRHXMQDDM-YBQFBETBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25(OH)2D3 from recombinant human VDR ligand binding domain
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 514.75, ALogP 6.1, HBA 3, HBD 3, PSA 60.69, QED 0.31
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: TUPNTIPXRHKAND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 385.9, ALogP 4.04, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): COc1cccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)c1
InChIKey: LRXWJPVDBJVSNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 385.9, ALogP 4.04, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc2c(NCC3CCN(C)CC3)c(Cl)cnc2[nH]1
InChIKey: IYQSKDMFSFWHNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.9, ALogP 4.04, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): CN1CCC(CNc2c(Cl)cnc3[nH]c(-c4cccc(F)c4)nc23)CC1
InChIKey: XRUKZVGICFRAAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 373.86, ALogP 4.17, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): CN1CCC(CNc2c(Cl)cnc3[nH]c(-c4ccc(S(C)(=O)=O)cc4)nc23)CC1
InChIKey: JNBQEQNFVNJYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 433.97, ALogP 3.44, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): CN1CCC(CNc2c(Cl)cnc3[nH]c(-c4cccc(S(C)(=O)=O)c4)nc23)CC1
InChIKey: AFGFVYNCYAUORQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.97, ALogP 3.44, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: HNAYBEGORFVABZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 415.93, ALogP 4.05, HBA 6, HBD 2, PSA 75.3, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)c(C)c1
InChIKey: WYXKVCBANXZZQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.93, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)c1
InChIKey: VHEJPABHDQBDDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.89, ALogP 4.18, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CNc1c(Cl)cnc2[nH]c(-c3ccc(OC)cc3)nc12
InChIKey: AYCQUAHWVZPZPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.74, ALogP 3.33, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c(NCCO)c(Cl)cnc3[nH]2)cc1
InChIKey: LRHBBOPESUUFOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.76, ALogP 2.69, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): COCCNc1c(Cl)cnc2[nH]c(-c3ccc(OC)cc3)nc12
InChIKey: HAWVTHKSEAHDOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.79, ALogP 3.35, HBA 5, HBD 2, PSA 72.06, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3c(NC4CCN(C)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: YCSYRANYCZGGLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 371.87, ALogP 3.79, HBA 5, HBD 2, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3c(NC4CCN(C(C)=O)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: HSYCBDIXSNVPHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.88, ALogP 3.71, HBA 5, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: YNNNBSQQVGIBKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 371.87, ALogP 3.7, HBA 5, HBD 3, PSA 74.86, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(OCC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: UBSGGBCEFHAFLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 372.86, ALogP 3.67, HBA 5, HBD 2, PSA 72.06, QED 0.71
Compound (SMILES): COCCN1CCC(CNc2c(Cl)cnc3[nH]c(-c4ccc(OC)cc4)nc23)CC1
InChIKey: OPJRMKPTAUFGKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 429.95, ALogP 4.06, HBA 6, HBD 2, PSA 75.3, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCCNC4)c(Cl)cnc3[nH]2)cc1
InChIKey: LQESLWZNQGGWHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.87, ALogP 3.7, HBA 5, HBD 3, PSA 74.86, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(N(C)CC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: QOMFBAOWCMRJLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.9, ALogP 3.72, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: RFGCDSADQPSTSR-PXIOBPQKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 452.63, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: RFGCDSADQPSTSR-DQGXBTQFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 452.63, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: ITEJLGRCCCYASD-HALQZYIMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 440.62, ALogP 5.78, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): C[C@@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: ITEJLGRCCCYASD-XAIYVRTCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 440.62, ALogP 5.78, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)cc1OC(C)=O
InChIKey: QESBUJOCCNPAGM-PJQLUOCWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 639.68, ALogP 4.68, HBA 12, HBD 0, PSA 143.75, QED 0.07
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIKey: YFLAPSGWFZRDPH-MHWRWJLKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 621.69, ALogP 4.54, HBA 12, HBD 0, PSA 143.75, QED 0.08