lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIKey: ZHHANMUCTQKMFU-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.57, ALogP 4.1, HBA 5, HBD 2, PSA 68.7, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: LAVSZVYQGPKDEP-MWQOACSISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.6, ALogP 3.39, HBA 5, HBD 2, PSA 68.7, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: NYRVWYFBGAZFJF-CUFZNKPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.59, ALogP 3.09, HBA 6, HBD 2, PSA 77.93, QED 0.71
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIKey: OGSHMZAGNJFKSO-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.57, ALogP 2.99, HBA 7, HBD 2, PSA 111.84, QED 0.5
Compound (SMILES): Nc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: BXDQWRAXYQGLGJ-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.58, ALogP 2.66, HBA 6, HBD 3, PSA 94.72, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: RVCXZLTZJNETRZ-CUFZNKPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 510.66, ALogP 2.48, HBA 7, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: OSHIEZSXXGNCLT-NMJIFRMXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.59, ALogP 2.18, HBA 6, HBD 3, PSA 111.79, QED 0.61
Compound (SMILES): N#Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1F
InChIKey: SFLLSNRVWLTTMW-JBKFWIKZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 475.57, ALogP 3.09, HBA 6, HBD 2, PSA 92.49, QED 0.71
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1F
InChIKey: VMFSXMKOTZCREE-WWYOLBMNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 493.58, ALogP 2.32, HBA 6, HBD 3, PSA 111.79, QED 0.59
Compound (SMILES): N#Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)c(Cl)c1
InChIKey: CVJJQLKQRPNWMH-CUFZNKPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 492.02, ALogP 3.6, HBA 6, HBD 2, PSA 92.49, QED 0.68
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)c(Cl)c1
InChIKey: PYOBUWFTVPSTEV-LFIIODJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 510.04, ALogP 2.83, HBA 6, HBD 3, PSA 111.79, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: JSIQXWMFUIOAMA-CYUQAOESSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 471.61, ALogP 3.34, HBA 6, HBD 2, PSA 92.49, QED 0.71
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: JSIQXWMFUIOAMA-YUPNHKQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 471.61, ALogP 3.34, HBA 6, HBD 2, PSA 92.49, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)[C@H](C)C2)cc1
InChIKey: QEUUTZRJSPEIHG-ORJPJIMZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 476.62, ALogP 3.47, HBA 6, HBD 2, PSA 77.93, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)[C@@H](C)C2)cc1
InChIKey: QEUUTZRJSPEIHG-MAEUPYBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.62, ALogP 3.47, HBA 6, HBD 2, PSA 77.93, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: AKFNADJKXYYHSU-ORJPJIMZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 524.69, ALogP 2.87, HBA 7, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): C[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: AKFNADJKXYYHSU-MAEUPYBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 524.69, ALogP 2.87, HBA 7, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(C(N)=O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: NPBACIHCJPTJHG-UCZFLWPBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 489.62, ALogP 2.57, HBA 6, HBD 3, PSA 111.79, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)[C@H](C)C2)cc1
InChIKey: NFDSSHSMSUYGFI-UPWAMXOQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 503.65, ALogP 2.83, HBA 6, HBD 3, PSA 97.8, QED 0.58
Compound (SMILES): C[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: MFRDWNHZMWWHID-HXJLLXCMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 504.68, ALogP 3.69, HBA 6, HBD 3, PSA 88.93, QED 0.58
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(OCc3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: LCGNELSSXGIQNV-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 519.59, ALogP 5.18, HBA 6, HBD 2, PSA 105.53, QED 0.28
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: COQHJBPMCKLGJJ-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.61, ALogP 5.78, HBA 5, HBD 2, PSA 96.3, QED 0.22
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: VPFOHIYIIWYFQD-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 517.62, ALogP 5.39, HBA 5, HBD 2, PSA 96.3, QED 0.28
Compound (SMILES): O=C(O)CCCN1CC(c2nnn[nH]2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: ODBOCKWNRNDVQH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 556.62, ALogP 4.66, HBA 8, HBD 3, PSA 142.56, QED 0.2
Compound (SMILES): CS(=O)(=O)NC(=O)C1CN(CCCC(=O)O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1
InChIKey: XFDWMOIFWMJDPH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 609.7, ALogP 3.85, HBA 8, HBD 3, PSA 151.34, QED 0.23
Compound (SMILES): O=C(O)CCCN1CC(C(=O)NS(=O)(=O)c2ccccc2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: LONMDBXVFTVIML-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 671.77, ALogP 5.28, HBA 8, HBD 3, PSA 151.34, QED 0.14
Compound (SMILES): O=C(O)CCCN1CCOc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: ARUCJFURQFDXML-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 488.58, ALogP 5.4, HBA 5, HBD 2, PSA 88.1, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1C(F)(F)F
InChIKey: BTJQQCGRYISLMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 305.26, ALogP 3.83, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1
InChIKey: JHCZNDKMDBOVJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.26, ALogP 3.83, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: SEJAPVINNLUNSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 305.26, ALogP 3.83, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccncc1
InChIKey: IBQULOKMIKCTRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl
InChIKey: OGSXKFHBSZQWKF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: SXMYCDSBTBKQFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 373.26, ALogP 4.85, HBA 2, HBD 2, PSA 57.78, QED 0.63
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1
InChIKey: XTCYKXYLOUABIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)cc(Cl)c1
InChIKey: DXHAANNHEQUJDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccncc1)Nc1nc2ccccc2[nH]1
InChIKey: ZTNXXZRKJMHQJZ-AATRIKPKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 264.29, ALogP 2.61, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1
InChIKey: PJIQFCQXLDJDMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 243.31, ALogP 3.08, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
InChIKey: NWAWSQQMTQQBGL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.61, ALogP 2.51, HBA 8, HBD 3, PSA 139.2, QED 0.31
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCO)ccc3OCC)nc12
InChIKey: MJWJUYWBRMLRFL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 477.59, ALogP 2.12, HBA 8, HBD 3, PSA 139.2, QED 0.34
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCO)ccc3OCC)nc12
InChIKey: VSRGZTLPTDYKSV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 463.56, ALogP 1.73, HBA 8, HBD 3, PSA 139.2, QED 0.37
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCO)ccc3OCC)nc12
InChIKey: SPEIGVCKJVQHCE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.53, ALogP 1.34, HBA 8, HBD 3, PSA 139.2, QED 0.4
Compound (SMILES): CCCCCCCNS(=O)(=O)c1ccc(OCC)c(-c2nc3c(CCC)nn(C)c3c(=O)[nH]2)c1
InChIKey: BBIDALVMAWRDCD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 489.64, ALogP 3.92, HBA 7, HBD 2, PSA 118.97, QED 0.35
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccc(OCC)c(-c2nc3c(CCC)nn(C)c3c(=O)[nH]2)c1
InChIKey: IMJXYAAPYNFYLP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.62, ALogP 3.53, HBA 7, HBD 2, PSA 118.97, QED 0.39
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN(CC)CC)ccc3OCC)nc12
InChIKey: XGTVCMMDZOADTP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 490.63, ALogP 2.29, HBA 8, HBD 2, PSA 122.21, QED 0.4
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCN(C)C)ccc3OCC)nc12
InChIKey: KPUBOLXHXDXMFM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.6, ALogP 1.9, HBA 8, HBD 2, PSA 122.21, QED 0.41
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCN4CCOCC4)ccc3OCC)nc12
InChIKey: AJJROSUANNRIIH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 518.64, ALogP 1.68, HBA 9, HBD 2, PSA 131.44, QED 0.37
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN4CCOCC4)ccc3OCC)nc12
InChIKey: VBSMNRRPSXYTHA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 504.61, ALogP 1.29, HBA 9, HBD 2, PSA 131.44, QED 0.42
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN4CCCCC4)ccc3OCC)nc12
InChIKey: HJTVJQLKDKSSRA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.64, ALogP 2.44, HBA 8, HBD 2, PSA 122.21, QED 0.44
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCc4c[nH]c5ccccc45)ccc3OCC)nc12
InChIKey: PLNNTGNBRRPNKY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 534.64, ALogP 3.68, HBA 7, HBD 3, PSA 134.76, QED 0.25
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCc4ccc(OC)c(F)c4)ccc3OCC)nc12
InChIKey: FUOLVNKICQCMHH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 529.59, ALogP 3.3, HBA 8, HBD 2, PSA 128.2, QED 0.32
Compound (SMILES): Fc1ccccc1Nc1ncnc2sc(-c3ccccc3)cc12
InChIKey: HIFXOHCMWMYWDS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 321.38, ALogP 5.24, HBA 4, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): Fc1ccccc1Nc1ncnc2scc(-c3ccccc3)c12
InChIKey: FPUPCAIQJHDUQD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 5.24, HBA 4, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): Fc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: QUDYYOJTVZEYCE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.38, ALogP 5.24, HBA 4, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): Fc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIKey: YYQUUABPYLCCDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.38, ALogP 5.24, HBA 4, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Nc4ccc(F)cc4)c23)cc1
InChIKey: CAKUZZRFVBEDEW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.41, ALogP 5.55, HBA 4, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1
InChIKey: JXCJXVPOZXENNA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 361.43, ALogP 5.11, HBA 5, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): Fc1ccc(Nc2ncnc3sc4c(c23)CCCCC4)cc1Cl
InChIKey: SMBGHETZOIROPH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.85, ALogP 5.5, HBA 4, HBD 1, PSA 37.81, QED 0.62
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3ccc(OC)cc3)c2c1C
InChIKey: VOKKTMVNIUOSGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.41, ALogP 3.93, HBA 7, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): COc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIKey: OVVKVFAXQROCNF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncnc3scc(-c4ccc(C)cc4)c23)cc1
InChIKey: GGTWWUJAEJLRJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.44, ALogP 5.42, HBA 5, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3cccc(OC)c3)c2c1C
InChIKey: AXIUVWOLIILIAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.41, ALogP 3.93, HBA 7, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): COc1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1
InChIKey: UWTKSTORLGBKKQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.86, ALogP 5.76, HBA 5, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): COc1cccc(Nc2ncnc3scc(-c4ccccc4)c23)c1
InChIKey: XPWOLFYUTFZMDT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CCOc1ccc(-c2csc3ncnc(Nc4ccc(O)cc4)c23)cc1
InChIKey: YDZUXTMLPGUCBY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.44, ALogP 5.21, HBA 6, HBD 2, PSA 67.27, QED 0.48
Compound (SMILES): Cc1nc(Nc2ccc(O)cc2)c2cc(-c3ccccc3)sc2n1
InChIKey: KNNGYNBPDGYIKK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.42, ALogP 5.12, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): Cc1sc2ncnc(Nc3ccc(O)cc3)c2c1-c1ccccc1
InChIKey: ZLWJFYDALJKDHT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.42, ALogP 5.12, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): Oc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIKey: MYLKFQIETCATAW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.39, ALogP 4.81, HBA 5, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): Oc1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIKey: QAWJNRMNRCBPSZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.83, ALogP 5.46, HBA 5, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Nc4cccc(O)c4)c23)cc1
InChIKey: VWNPXBARZGHSAM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.42, ALogP 5.12, HBA 5, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Oc1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1
InChIKey: VYGYXJYEHOXGAZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.83, ALogP 5.46, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3cccc(O)c3)c2c1C
InChIKey: YCJPHBOBKUONBV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.38, ALogP 3.63, HBA 7, HBD 2, PSA 84.34, QED 0.71
Compound (SMILES): CC1CCc2sc3ncnc(Nc4cccc(O)c4)c3c2C1
InChIKey: PRBIYZCEPAHGQA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 311.41, ALogP 4.27, HBA 5, HBD 2, PSA 58.04, QED 0.74
Compound (SMILES): Oc1cccc(Nc2ncnc3scc(-c4ccccc4)c23)c1
InChIKey: FURAZXKONFAWIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 319.39, ALogP 4.81, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): Oc1cccc(Nc2ncnc3sc(-c4ccccc4)cc23)c1
InChIKey: ARHDHZPSUWKYQE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.39, ALogP 4.81, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CO)C[C@H](O)c1ccccc1
InChIKey: YCAKBKAOFSILDC-SFTDATJTSA-N
Target: Ceramide transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5P4
Assay: Binding affinity to histidine-tagged human recombinant COL4A3ABP containing CERT START domain pre-incubated for 30 mins before biotinylated ceramide probe addition and measured after 18 hrs post probe addition by TR-FRET binding assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.54, ALogP 4.51, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@@H](CO)C[C@H](O)c1ccccc1
InChIKey: YCAKBKAOFSILDC-RTWAWAEBSA-N
Target: Ceramide transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5P4
Assay: Binding affinity to histidine-tagged human recombinant COL4A3ABP containing CERT START domain pre-incubated for 30 mins before biotinylated ceramide probe addition and measured after 18 hrs post probe addition by TR-FRET binding assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.54, ALogP 4.51, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: CXRBQDDMZGRFEW-AOOQNHMPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 663.64, ALogP 6.43, HBA 6, HBD 1, PSA 83.55, QED 0.17
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: ZMWRIPJEMXMBTN-ODMMIZOMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 623.78, ALogP 6.15, HBA 6, HBD 2, PSA 99.34, QED 0.16
Compound (SMILES): C[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: HNCWMGXOYHLERW-DBZAVIBRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 508.65, ALogP 4.45, HBA 6, HBD 1, PSA 83.55, QED 0.39
Compound (SMILES): CC(C)[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: LCGFXQFEZVBSNX-PSJJOBAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 536.7, ALogP 5.08, HBA 6, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: XLIXBBVJVMZVOY-QDVLEVAKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 550.73, ALogP 5.47, HBA 6, HBD 1, PSA 83.55, QED 0.3
Compound (SMILES): CSCC[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: KXVJEFFCRYTEOE-ZYQWFHRISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 568.77, ALogP 5.18, HBA 7, HBD 1, PSA 83.55, QED 0.28
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: JJSBHPCPSWWCPR-AOOQNHMPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 629.74, ALogP 5.58, HBA 8, HBD 1, PSA 126.69, QED 0.11
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccccc4)C3=O)cc2)cc1
InChIKey: ILOVQOYZWXOETN-KFTIAJENSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 721.68, ALogP 6.22, HBA 8, HBD 1, PSA 109.85, QED 0.12
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: WVYGCYJTGGCNTL-QWJUGSESSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 708.64, ALogP 6.34, HBA 8, HBD 1, PSA 126.69, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: RYQDANONZXIWFO-QWJUGSESSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 698.09, ALogP 7.09, HBA 6, HBD 1, PSA 83.55, QED 0.16
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: BJRJXKGVHIMLKX-MNRBYUMSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 658.23, ALogP 6.81, HBA 6, HBD 2, PSA 99.34, QED 0.14
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: RWEIEFDBEOCZKL-MNRBYUMSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 668.78, ALogP 6.06, HBA 8, HBD 2, PSA 142.48, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: WVMYPBNXMFMJJY-AOOQNHMPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 629.74, ALogP 5.58, HBA 8, HBD 1, PSA 126.69, QED 0.11
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: LSRSDYUCERXVEN-AOOQNHMPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 619.19, ALogP 6.32, HBA 6, HBD 1, PSA 83.55, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: SUZSSGSBCPFCBQ-ZNBSHBAVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 664.19, ALogP 6.23, HBA 8, HBD 1, PSA 126.69, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: XHKNIWAQOMDZOS-CGBWALKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 698.63, ALogP 6.89, HBA 8, HBD 1, PSA 126.69, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: LXFPBEUNDZXSKO-CGBWALKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 709.18, ALogP 6.14, HBA 10, HBD 1, PSA 169.83, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: ZCMOJVOIAUAYFM-QWJUGSESSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 664.19, ALogP 6.23, HBA 8, HBD 1, PSA 126.69, QED 0.1
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1
InChIKey: ZQZMIHSCFJTHMT-RBAUZFLXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 722.22, ALogP 6.02, HBA 10, HBD 1, PSA 152.99, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: JRTFKILMXAYLJD-QWJUGSESSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 674.74, ALogP 5.49, HBA 10, HBD 1, PSA 169.83, QED 0.1