lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)cc1
InChIKey: DQWSMISBALFRPC-IGKIAQTJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): CCOC(=O)N1C[C@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-RPLLCQBOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCOC(=O)N1C[C@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-IGKIAQTJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: HOZBJZOTPAZMJT-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: IAXWLNXPJOTFTP-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(c3ccccc3)C[C@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-RPLLCQBOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)c1
InChIKey: CIUUZBXRQNCUIL-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)c1
InChIKey: CIUUZBXRQNCUIL-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3ncccn3)C[C@@H]2C(=O)O)cc1
InChIKey: MMLIZQDMIATIMF-VWNXMTODSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.56, ALogP 4.44, HBA 7, HBD 1, PSA 101.58, QED 0.37
Compound (SMILES): Cc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1
InChIKey: HUAMACBYFQRBSO-NOZRDPDXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.58, ALogP 4.75, HBA 7, HBD 1, PSA 101.58, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-GMAHTHKFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-FYYLOGMGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C(=O)O)cc1
InChIKey: YUQKIQAUEJSFKI-NOZRDPDXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 523.59, ALogP 5.79, HBA 7, HBD 1, PSA 101.83, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc(C(F)(F)F)co3)C[C@@H]2C(=O)O)cc1
InChIKey: JMYUDUHXSWKCSZ-IRLDBZIGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 541.53, ALogP 5.66, HBA 7, HBD 1, PSA 101.83, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@@H](CCc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: ZCDDXVDJBPSVFN-VWNXMTODSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: PWZFOKWHYLVOCW-NAKRPHOHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: PWZFOKWHYLVOCW-LSYYVWMOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: WBGQHZPOWQGORY-VWNXMTODSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: JHPSLFHGWGTITM-NAKRPHOHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIKey: WBGQHZPOWQGORY-UPVQGACJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: JHPSLFHGWGTITM-LSYYVWMOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: KXWWUKKXHUIFHL-GOTSBHOMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: LKCKSSPHQMXJFM-UIOOFZCWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 540.62, ALogP 6.04, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](CC(=O)O)C1
InChIKey: KXWWUKKXHUIFHL-PKTZIBPZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 492.57, ALogP 4.99, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): O=C(O)[C@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: NEFBRBXFNRYSMK-NHCUHLMSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): O=C(O)[C@@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: NEFBRBXFNRYSMK-RTWAWAEBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Binding affinity to human GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](O)C(=O)O)c1sccc1C
InChIKey: NKHZOCUHILCFHA-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](O)C(=O)O)c1sccc1C
InChIKey: NKHZOCUHILCFHA-SJORKVTESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Binding affinity to human GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIKey: FVHGKVCPIMIGJK-GBNZRNLASA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 390.57, ALogP 4.12, HBA 5, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIKey: FVHGKVCPIMIGJK-PPPUBMIESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Binding affinity to human GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.57, ALogP 4.12, HBA 5, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): Cc1ccc(-c2[nH]c3cc(C#N)c(C#N)cc3c2Cl)cc1
InChIKey: FIBHVVXOARTKSF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.74, ALogP 4.54, HBA 2, HBD 1, PSA 63.37, QED 0.72
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-JFZJXZSWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-KDVHFMHWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc(I)cc1)NCCO
InChIKey: TZXZORUWGBHWJS-FSQOZOHOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.45, ALogP 2.93, HBA 5, HBD 4, PSA 106.86, QED 0.17
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-HCYDWMJFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): C[C@@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-RBVJCRBRSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCCO
InChIKey: RXPXTMLAYCKJDG-IFIHJMSLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.26
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
InChIKey: IOLSRAXZCKDSPO-FIKGOQFSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor 10a (unknown origin)
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): CC(C)CN1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: FJWQSGSAPLRSAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 3.65, HBA 6, HBD 1, PSA 92.51, QED 0.58
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: HKRNGLFQUVCSOL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 3.17, HBA 7, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2cnccc2[nH]1
InChIKey: LAQHWPIUUQIIKZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.61, ALogP 2.91, HBA 6, HBD 2, PSA 104.39, QED 0.56
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: GCBARIQAGXVYET-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.37, HBA 7, HBD 1, PSA 107.09, QED 0.51
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: BGNOECVQVUFFHE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.2, HBA 7, HBD 1, PSA 107.09, QED 0.49
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: GUOKRDAMSCOAIA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.4, ALogP 3.26, HBA 6, HBD 1, PSA 102.16, QED 0.52
Compound (SMILES): O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: YKTUZLHYXSJRBO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 413.41, ALogP 3.6, HBA 5, HBD 1, PSA 91.08, QED 0.51
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: LOBWMLUMWDKDBA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 2.76, HBA 8, HBD 1, PSA 119.98, QED 0.5
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: DZFCBWGZQNGTQH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 2.59, HBA 8, HBD 1, PSA 119.98, QED 0.48
Compound (SMILES): O=C1C=CC(=C(c2ccc(O)cc2)c2c(-c3ccc(O)cc3)ccc(CO)c2C#Cc2ccc(O)cc2)C=C1
InChIKey: SJSFYXIEVFIZJC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.56, ALogP 5.86, HBA 5, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: AQKJXQYTVDPWOS-IEBWSBKVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: The inhibition constant (Ki) is determined using a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-IAGOWNOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIKey: VCYRJXZNOOUBSE-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Antagonist activity at rat OX2 receptor assessed as inhibition of Ala-6,12 orexin-A-induced calcium increase preincubated for 5 mins prior to Ala-6,12 orexin-A addition measured at 1 sec intervals for 1 min by Fluo-4AM dye-based FLIPR assay
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 435.43, ALogP 3.74, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)c[nH]1)C(C)C
InChIKey: UPGJLYYUAKKKAD-JVGMIBGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 817, ALogP 7.87, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1 (unknown origin) by HMT assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FGSHDGNNMTWCFI-CJLVFECKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 484.51, ALogP 7.52, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCCC/C(=C\c1cc(OC/C=C/c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: DJWCOLZZSVTCLG-ALAPOLCNSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 510.55, ALogP 8.03, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: WKHOFIOKURRMCN-RCCKNPSSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 502.5, ALogP 7.66, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: ZCNGFVYKWOGJPL-XSFVSMFZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 553.4, ALogP 8.83, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: JJTWGKMJWUIUPQ-DEDYPNTBSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.51, ALogP 9.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GHNMAZMUPWVZNB-PXLXIMEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.6, ALogP 8.74, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCC/C(=C\c1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: XPCVJODEPBFEGY-PXLXIMEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 635.63, ALogP 9.66, HBA 5, HBD 1, PSA 68.65, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: SQBLABNTHYWMFI-PXLXIMEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.59, ALogP 9.1, HBA 5, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: HGXYIEKAFGIAKG-NCELDCMTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.6, ALogP 8.71, HBA 5, HBD 1, PSA 77.88, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(OCCN3CCOCC3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FDMWQCMAAAAAIA-SZXQPVLSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 613.67, ALogP 7.23, HBA 6, HBD 1, PSA 77.46, QED 0.18
Compound (SMILES): CCCC/C(=C\c1cc(OCC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: RGZUQFAMFYFJPB-SGWCAAJKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.64, ALogP 9.15, HBA 3, HBD 1, PSA 55.76, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCC2CCC(C(F)(F)F)CC2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YQTNGMRECFIVQS-RCCKNPSSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in interleukin-1beta-stimulated human A549 microsomal membranes preincubated for 15 mins before PGH2 addition by RP-HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 558.56, ALogP 8.69, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: VXHKYFNGENYMQY-OQKWZONESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated 12-HHT formation preincubated for 5 mins before arachidonic acid addition by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.54, ALogP 8.58, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): O=C(Cn1ccc(=O)n(Cc2cc(Cl)cc(Cl)c2)c1=O)Nc1ccccc1Cl
InChIKey: CJWIAADTGXVZHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant using radioactively-labeled [alpha-32P]ATP substrate and activated DNA as template-primer complex
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 438.7, ALogP 3.66, HBA 5, HBD 1, PSA 73.1, QED 0.66
Compound (SMILES): C/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: MSIGLHAWDSGRGI-MOSHPQCFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP87
Assay: Inhibition of recombinant mouse neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pnitroanilide as substrate preincubated for 15 mins before substrate addition measured after 90 mins by spectrophotometry
Measurement: IC50 = 190.75 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.46, ALogP 3.64, HBA 6, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-YKSBVNFPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccccc3)c1=O)C2
InChIKey: CQMKTKJCIXXKCC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor by cAMP assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.52, ALogP 5.12, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@@H](Cn1ncc(-c3cccc(F)c3F)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: MWDJCTOIHXQKCS-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor by cAMP assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 520.51, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): CCOC(=O)N1C[C@@H](Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)[C@@H](C(=O)O)C1
InChIKey: BTIWHXHFOSRWAP-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 478.55, ALogP 4.6, HBA 6, HBD 1, PSA 102.1, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: OFSFPJPNBYCWAS-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: IAXWLNXPJOTFTP-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 526.59, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(c3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: WWXVNRULVDGHSD-SQHAQQRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.58, ALogP 5.65, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): O=C(O)[C@@H](O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: NEFBRBXFNRYSMK-RTWAWAEBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](O)C(=O)O)c1sccc1C
InChIKey: NKHZOCUHILCFHA-SJORKVTESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIKey: FVHGKVCPIMIGJK-GBNZRNLASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Binding affinity to human GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 390.57, ALogP 4.12, HBA 5, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIKey: FVHGKVCPIMIGJK-PPPUBMIESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 expressed in HEK293 cells using NO71156 as unlabelled marker by LC-ESI-MS-MS based competitive MS binding assay
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 390.57, ALogP 4.12, HBA 5, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-JFZJXZSWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-KDVHFMHWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc(I)cc1)NCCO
InChIKey: TZXZORUWGBHWJS-FSQOZOHOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.45, ALogP 2.93, HBA 5, HBD 4, PSA 106.86, QED 0.17
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-HCYDWMJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): C[C@@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-RBVJCRBRSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCCO
InChIKey: RXPXTMLAYCKJDG-IFIHJMSLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.26
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
InChIKey: IOLSRAXZCKDSPO-FIKGOQFSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 12610 nM (pChEMBL 4.89900016784668)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): CC(C)CN1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: FJWQSGSAPLRSAJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 3.65, HBA 6, HBD 1, PSA 92.51, QED 0.58
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: HKRNGLFQUVCSOL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 3.17, HBA 7, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2cnccc2[nH]1
InChIKey: LAQHWPIUUQIIKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.61, ALogP 2.91, HBA 6, HBD 2, PSA 104.39, QED 0.56
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: GCBARIQAGXVYET-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.48, ALogP 3.37, HBA 7, HBD 1, PSA 107.09, QED 0.51
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: BGNOECVQVUFFHE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 424.48, ALogP 3.2, HBA 7, HBD 1, PSA 107.09, QED 0.49
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: GUOKRDAMSCOAIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.4, ALogP 3.26, HBA 6, HBD 1, PSA 102.16, QED 0.52
Compound (SMILES): O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: YKTUZLHYXSJRBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.41, ALogP 3.6, HBA 5, HBD 1, PSA 91.08, QED 0.51
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: LOBWMLUMWDKDBA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 2.76, HBA 8, HBD 1, PSA 119.98, QED 0.5
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: DZFCBWGZQNGTQH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 2.59, HBA 8, HBD 1, PSA 119.98, QED 0.48