lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].[Na+].[Na+]
InChIKey: VVFNGDBWARZWDN-GYUJNEDSSA-K
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1000.06
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: HPEJYSZOYOPEET-QTOSNIQISA-K
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1000.06
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+]
InChIKey: ISQRZUIAYKHTRE-VTYOLUEOSA-K
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1000.06
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: YZZVNRHMWBURAA-QTOSNIQISA-K
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1000.06
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+]
InChIKey: OQEGTQHMAUNVQF-PDCPIDKBSA-K
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1000.06
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XGUBXZPIKOZYSB-MAXHMUQGSA-K
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1000.06
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: HMUMGOMKOWKYBC-ISTMSGIESA-J
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1080.13
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: MEZBMUUQTATLKT-BJSXFKOPSA-J
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1080.13
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: BNLZKHDLVKTGGT-JHNPOLKLSA-J
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1080.13
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: MSMWXXJJUGLILU-JHNPOLKLSA-J
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 1080.13
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZMZVOTBBTOAVFF-KMEMHSKVSA-I
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to basic fibroblast growth factor (unknown origin) using sugar chip immobilized compound by surface plasmon resonance method
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1160.19
Compound (SMILES): COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)NC1CCCCCC1
InChIKey: HTDJFIUVOFCYFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.45, ALogP 5.26, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: ZVABXXHXRVMFOZ-QUWSVYMGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.45, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: ZVABXXHXRVMFOZ-DHFPXDALSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.45, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCCCc1cc(-c2ccc(OC)cc2)cc(C(=O)NC2CCCCCC2)c1OC
InChIKey: AUWUESCHMQVOMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.57, ALogP 6.17, HBA 3, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): CCCCc1cc(-c2ccc(OC)cc2)cc(C(=O)N[C@H]2CC[C@H](C)CC2)c1OC
InChIKey: JTFJYYBSYWLXBV-LBZQVFOQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 2294 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.57, ALogP 6.02, HBA 3, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): CCCCc1cc(-c2ccc(OC)cc2)cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c1OC
InChIKey: JTFJYYBSYWLXBV-CXGRPWHSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 409.57, ALogP 6.02, HBA 3, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/O)cc1
InChIKey: NIDDHYAQKFHAMY-GZTJUZNOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 285.3, ALogP 2.57, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C=N/O)cc1
InChIKey: NIDDHYAQKFHAMY-VUVCFOEZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 285.3, ALogP 2.57, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): CO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIKey: GOHKAXAPVXIHFB-XMMWENQYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 299.33, ALogP 2.74, HBA 4, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): CCCO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: IWSCXGUAATYWAZ-XSFVSMFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 327.38, ALogP 3.52, HBA 4, HBD 1, PSA 68.12, QED 0.43
Compound (SMILES): CCCO/N=C/c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: IWSCXGUAATYWAZ-OFBHVFLISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 327.38, ALogP 3.52, HBA 4, HBD 1, PSA 68.12, QED 0.43
Compound (SMILES): CCCCO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: WXQNSDJOUMAZCA-RCCKNPSSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 341.41, ALogP 3.91, HBA 4, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): CC(C)O/N=C/c1ccc(OC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIKey: FDZJNJQJODRPQU-UNUAAEKOSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 327.38, ALogP 3.52, HBA 4, HBD 1, PSA 68.12, QED 0.59
Compound (SMILES): CC(C)CO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIKey: DFIVHRNLFCZYEL-PGCULMPHSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.41, ALogP 3.77, HBA 4, HBD 1, PSA 68.12, QED 0.56
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCc2ccccc2)cc1
InChIKey: FHVKUUAXZYQIOZ-LFVJCYFKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 375.42, ALogP 4.31, HBA 4, HBD 1, PSA 68.12, QED 0.45
Compound (SMILES): O=C([O-])C(Cc1ccccc1)Oc1ccc(/C=N/OCCc2ccccc2)cc1.[Na+]
InChIKey: XUVGAFJWDNYKJV-LHSXHHQOSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 389.45, ALogP 4.35, HBA 4, HBD 1, PSA 68.12, QED 0.32
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCCCc2ccccc2)cc1
InChIKey: HYPIGIJOJJXESE-LGUFXXKBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.48, ALogP 4.74, HBA 4, HBD 1, PSA 68.12, QED 0.29
Compound (SMILES): C/C(=N\O)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: KQBVZLWBSYBRAZ-LDADJPATSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.33, ALogP 2.96, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(/C(=N/O)c2ccccc2)cc1
InChIKey: IWTLNJQKTZXKAR-XTQSDGFTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.4, ALogP 3.99, HBA 4, HBD 2, PSA 79.12, QED 0.38
Compound (SMILES): CCCO/N=C(\c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: FCICCMFKBFJZJT-SHHOIMCASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.48, ALogP 4.94, HBA 4, HBD 1, PSA 68.12, QED 0.3
Compound (SMILES): CCCO/N=C(/c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIKey: FCICCMFKBFJZJT-LCUIJRPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-DNA binding domain fused human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.48, ALogP 4.94, HBA 4, HBD 1, PSA 68.12, QED 0.3
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCF
InChIKey: IGCXZQHAUNGWFU-XNCYAKTISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 511.68, ALogP 4.23, HBA 5, HBD 3, PSA 76.04, QED 0.49
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCCF
InChIKey: CREDBFDHPABKBD-MCLRFQSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 525.71, ALogP 4.62, HBA 5, HBD 3, PSA 76.04, QED 0.45
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCF)cc2CN1
InChIKey: GLYMNHHFYBKIMM-XNCYAKTISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins
Measurement: Ki = 24.01 nM (pChEMBL 7.619999885559082)
Descriptors: MW 511.68, ALogP 4.2, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2CN1
InChIKey: IECLOJOEQKLKIS-MCLRFQSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins
Measurement: Ki = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 525.71, ALogP 4.59, HBA 5, HBD 3, PSA 73.83, QED 0.4
Compound (SMILES): O=C1COc2cc(-c3cccnc3)ccc2N1
InChIKey: GFBAAMCNXBMJKQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 226.24, ALogP 2.08, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): CN1C(=O)COc2cc(-c3cccnc3)ccc21
InChIKey: HVTJRSDRQJFKSG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 240.26, ALogP 2.1, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): O=C1COc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: ICCFZOCCGFQBGT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 276.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C1CNc2cc(-c3cccnc3)ccc2N1
InChIKey: VYEXMRMIGUHUSB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 225.25, ALogP 2.11, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): CN1CC(=O)Nc2ccc(-c3cccnc3)cc21
InChIKey: DLVDKSLOILJIGT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 239.28, ALogP 2.14, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C1CNc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: HCBYVIIEKLFPOK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 275.31, ALogP 3.27, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): O=C1Nc2ccc(-c3cccnc3)cc2CO1
InChIKey: SCQIOSACWDQGRD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 226.24, ALogP 2.81, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): O=C1Nc2ccc(-c3cncc4ccccc34)cc2CO1
InChIKey: OJQULHYDJOMGHK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 276.3, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): O=C1NCc2cc(-c3cccnc3)ccc2N1
InChIKey: GGYPNDLOEIGDJN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 225.25, ALogP 2.38, HBA 2, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): O=C1NCc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: HHCWFEYOQZOLTD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 275.31, ALogP 3.54, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CN1c2ccc(-c3cccnc3)cc2OCS1(=O)=O
InChIKey: WIFSKOWAPFMESJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured after 45 mins by HPLC analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 276.32, ALogP 1.86, HBA 4, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): CCCCCC(C)NC(=O)C1CCN(Cc2ccccc2)CC1
InChIKey: OFOGBEWFAYTFHM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 316.49, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UWBFWLNQDSLDMW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 334.89, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: KGHVWQOXFXITJS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.34, ALogP 4.65, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(Cc2ccccc2)CC1
InChIKey: SNNLHMNAFPGOCH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 300.45, ALogP 3.35, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCCCCC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: YONMFMTXEOLUIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.93, ALogP 4.64, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCCCCC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: OARQDACOFGAIIZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.38, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC(C)NC(=O)C1CCN(Cc2ccccc2)CC1
InChIKey: SBUNORNZZUCKHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 260.38, ALogP 2.42, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: ISKJGCBCSRKNLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.83, ALogP 3.08, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: MQGVZJSGJLQEPM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 329.27, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(C1CCN(Cc2ccccc2)CC1)N1CCCc2ccccc21
InChIKey: UNGZZWRBWWIPNG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 334.46, ALogP 3.88, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCCc2ccccc21
InChIKey: ZCGSMDFXTMZCJS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 368.91, ALogP 4.53, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(C1CCN(Cc2ccc(Cl)cc2Cl)CC1)N1CCCc2ccccc21
InChIKey: PLLRYIVSPWMEED-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 403.35, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=C(C1CCN(Cc2ccccc2)CC1)N1CCc2ccccc2C1
InChIKey: DPIHKYQPYWACMQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 334.46, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc2C1
InChIKey: ZWOQLDSIEYREFA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.91, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(C1CCN(Cc2ccc(Cl)cc2Cl)CC1)N1CCc2ccccc2C1
InChIKey: RXHQILFDSSBIMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.35, ALogP 4.79, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCC(=O)Nc3ccc(Cl)cc3)n2)cc1
InChIKey: ZKQDIBUQQWFJEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 26880 nM (pChEMBL 4.570000171661377)
Descriptors: MW 379.81, ALogP 3.76, HBA 6, HBD 2, PSA 99.93, QED 0.68
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCC(=O)Nc3cccc(Cl)c3)n2)cc1
InChIKey: ADPNBORQUUAXCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.81, ALogP 3.76, HBA 6, HBD 2, PSA 99.93, QED 0.68
Compound (SMILES): N#Cc1ccc(NC(=O)COc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: KLWUIJZKNNQVGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 23880 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.37, ALogP 2.98, HBA 7, HBD 2, PSA 123.72, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)COc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: CBFLEACTOLVXEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 24630 nM (pChEMBL 4.610000133514404)
Descriptors: MW 375.39, ALogP 3.12, HBA 7, HBD 2, PSA 109.16, QED 0.65
Compound (SMILES): Cc1cc(OCC(=O)Nc2cccc(Cl)c2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: GEWHOYVOVBWWMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.83, ALogP 4.07, HBA 6, HBD 2, PSA 99.93, QED 0.65
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1ccc(F)cc1
InChIKey: HVGYMLCRDAJTGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 18920 nM (pChEMBL 4.71999979019165)
Descriptors: MW 377.38, ALogP 3.56, HBA 6, HBD 2, PSA 99.93, QED 0.68
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1ccccc1F
InChIKey: GESWXQKGWZUFIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 377.38, ALogP 3.56, HBA 6, HBD 2, PSA 99.93, QED 0.68
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1cccc(Cl)c1
InChIKey: ITDMKRVGXHRYMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.83, ALogP 4.07, HBA 6, HBD 2, PSA 99.93, QED 0.65
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1ccccc1Cl
InChIKey: GSGCCRKJFOBKKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 393.83, ALogP 4.07, HBA 6, HBD 2, PSA 99.93, QED 0.65
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1ccc(C#N)cc1
InChIKey: JQWUBBCOQOLZJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 384.4, ALogP 3.29, HBA 7, HBD 2, PSA 123.72, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1ccc(C#N)cc1F
InChIKey: FNNGLMANFSUHEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase by spectrofluorometry
Measurement: IC50 = 12040 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.39, ALogP 3.43, HBA 7, HBD 2, PSA 123.72, QED 0.65
Compound (SMILES): CCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1ccccc1
InChIKey: VAXHZCKTCQGTNZ-ZHACJKMWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.37, ALogP 2.12, HBA 4, HBD 2, PSA 90.01, QED 0.8
Compound (SMILES): CCCc1nn(C)c(C(N)=O)c1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: YIUJSTZMOXFARH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 376.41, ALogP 1.75, HBA 7, HBD 2, PSA 117.7, QED 0.72
Compound (SMILES): CCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: HEYUWJNSHYWROP-CMDGGOBGSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 402.45, ALogP 2.15, HBA 7, HBD 2, PSA 117.7, QED 0.62
Compound (SMILES): CCCc1nn(C)c(C(N)=O)c1NC(=O)c1cc(OC)c(OC)cc1OC
InChIKey: HMACICVHDUNKKI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 376.41, ALogP 1.75, HBA 7, HBD 2, PSA 117.7, QED 0.72
Compound (SMILES): CCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1ccco1
InChIKey: MIAYHYGGYMCROQ-BQYQJAHWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 302.33, ALogP 1.72, HBA 5, HBD 2, PSA 103.15, QED 0.79
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12
InChIKey: MPKJBMJBLINWTG-CMDGGOBGSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 18990 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.44, ALogP 2.81, HBA 7, HBD 1, PSA 91.26, QED 0.67
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(/C=C/c3ccco3)nc12
InChIKey: LYVJNPZTXRVPHN-BQYQJAHWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 15170 nM (pChEMBL 4.820000171661377)
Descriptors: MW 284.32, ALogP 2.37, HBA 5, HBD 1, PSA 76.71, QED 0.8
Compound (SMILES): COc1cc(-c2noc3ncn(-c4ccc(N5CCOCC5=O)cc4)c(=O)c23)ccc1OC(C)=O
InChIKey: CUFQRLPTBPJEHQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using chromogenic substrate S-2765 preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.45, ALogP 2.34, HBA 10, HBD 0, PSA 125.99, QED 0.32
Compound (SMILES): COc1ccc(-c2noc3ncn(-c4ccc(C(=O)Nc5ccccn5)cc4)c(=O)c23)cc1
InChIKey: XKJLJXVWBJDJOU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using chromogenic substrate S-2765 preincubated for 10 mins by spectrophotometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.43, ALogP 3.7, HBA 8, HBD 1, PSA 112.14, QED 0.44
Compound (SMILES): CCCC/C(=C\c1cc(-c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: PBIVKAAJQBKJKW-OQKWZONESA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 454.49, ALogP 7.61, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CCCC/C(=C\c1cc(Oc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: AJNMKFBCNJHDHG-CAPFRKAQSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 470.49, ALogP 7.73, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FGSHDGNNMTWCFI-CJLVFECKSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
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: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.55, ALogP 8.03, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(CCCC)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: IUMONHZAPCDTCK-LGUFXXKBSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 540.62, ALogP 8.86, HBA 3, HBD 1, PSA 55.76, QED 0.21
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: IJBRGODMQWSIBR-VFCFBJKWSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 560.61, ALogP 9.19, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(OCc3ccccc3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: XSEQLFLIZFLWIS-VFCFBJKWSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 590.64, ALogP 9.1, HBA 4, HBD 1, PSA 64.99, QED 0.15
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: WKHOFIOKURRMCN-RCCKNPSSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
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: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 620.51, ALogP 9.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cccnc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YOUIPMNBJFZTSO-KGENOOAVSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 485.5, ALogP 6.92, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GHNMAZMUPWVZNB-PXLXIMEGSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 633.59, ALogP 9.1, HBA 5, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(-c3csc(C)n3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GOLACKJVVQZLIL-PCLIKHOPSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 581.66, ALogP 8.95, HBA 5, HBD 1, PSA 68.65, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: HGXYIEKAFGIAKG-NCELDCMTSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 613.67, ALogP 7.23, HBA 6, HBD 1, PSA 77.46, QED 0.18
Compound (SMILES): CCCC/C(=C\c1cc(O)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: AHPGUVLNKNEVKW-RVDMUPIBSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 394.39, ALogP 5.65, HBA 3, HBD 2, PSA 66.76, QED 0.57