lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1O
InChIKey: DCNGWBRYVSTJTB-RQTOMXEWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.52, ALogP 3.84, HBA 5, HBD 3, PSA 70.95, QED 0.54
Compound (SMILES): COc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
InChIKey: SNTRPLZPAKLWSA-SDHSZQHLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.52, ALogP 3.84, HBA 5, HBD 3, PSA 70.95, QED 0.54
Compound (SMILES): Oc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
InChIKey: LTYHUAMWNDMPOK-SMIHKQSGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.49, ALogP 3.54, HBA 5, HBD 4, PSA 81.95, QED 0.5
Compound (SMILES): COc1cccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
InChIKey: PFSJUHOIUPHQKU-SDHSZQHLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cn1
InChIKey: PFPGUFXETGAGAH-ZLNRFVROSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.51, ALogP 3.53, HBA 5, HBD 2, PSA 63.61, QED 0.63
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1F
InChIKey: MLXSCWIRJLXWPG-OYRHQHFDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.51, ALogP 4.27, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c(F)c1
InChIKey: DYLBGGZZZOJTJF-SDHSZQHLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 421.51, ALogP 4.27, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2occc2c1
InChIKey: GDMBCKPJRQVABL-MZKUHISZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 449.5, ALogP 5.15, HBA 4, HBD 2, PSA 54.63, QED 0.43
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)ccc1O
InChIKey: BIQOFWGXBWHBCJ-PFATUAPWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 455.5, ALogP 4.12, HBA 5, HBD 3, PSA 70.95, QED 0.5
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2c(c1)CCO2
InChIKey: BSUTYFIOYWGZAN-MZKUHISZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 451.51, ALogP 4.34, HBA 4, HBD 2, PSA 50.72, QED 0.59
Compound (SMILES): COc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)c1
InChIKey: DYEKBEVOKIMFQI-SDHSZQHLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 455.5, ALogP 4.12, HBA 5, HBD 3, PSA 70.95, QED 0.5
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2c(c1)OCO2
InChIKey: WZJTUSKNBWEOJQ-RQTOMXEWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 453.49, ALogP 4.13, HBA 5, HBD 2, PSA 59.95, QED 0.59
Compound (SMILES): COc1cccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)c1
InChIKey: GFFCDADQFYGHCE-SDHSZQHLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.5, ALogP 4.41, HBA 4, HBD 2, PSA 50.72, QED 0.57
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cn1
InChIKey: VIJSZNHDABMWGG-ZLNRFVROSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.49, ALogP 3.81, HBA 5, HBD 2, PSA 63.61, QED 0.59
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cc1F
InChIKey: IPRLBMOCVKOGPV-JRFVFWCSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 443.47, ALogP 4.25, HBA 4, HBD 3, PSA 61.72, QED 0.53
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](C(c3ccc(F)cc3)c3ccc(F)cc3)OC2)cc1
InChIKey: UDLPJHJXNMHWEW-UPVQGACJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 409.48, ALogP 5.14, HBA 3, HBD 2, PSA 41.49, QED 0.59
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 K103N mutant using radioactively-labeled [alpha-32P]ATP substrate and activated DNA as template-primer complex
Measurement: Ki = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 438.7, ALogP 3.66, HBA 5, HBD 1, PSA 73.1, QED 0.66
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: AOYZKUMTEYCRDS-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 3.64, HBA 5, HBD 1, PSA 89.54, QED 0.49
Compound (SMILES): CCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: UQPTUNNZRQYDPH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.47, ALogP 4.03, HBA 5, HBD 1, PSA 89.54, QED 0.46
Compound (SMILES): CCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: CPJZBAKYBNKFMF-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 4.42, HBA 5, HBD 1, PSA 89.54, QED 0.42
Compound (SMILES): CCCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: AEZYKYDDRKCISD-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.53, ALogP 4.81, HBA 5, HBD 1, PSA 89.54, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1
InChIKey: UOIHXXCRGILGCH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.42, ALogP 3.25, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): C/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: MSIGLHAWDSGRGI-MOSHPQCFSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 3.64, HBA 6, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): CC/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: MPZVBZOUJBIZJW-FXBPSFAMSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 4.03, HBA 6, HBD 2, PSA 105.06, QED 0.25
Compound (SMILES): CCC/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PDQKEQLKPQERPS-PYCFMQQDSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 4.42, HBA 6, HBD 2, PSA 105.06, QED 0.23
Compound (SMILES): CO/N=C(\C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PSORSGLVGFXCQD-KGENOOAVSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.81, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): CO/N=C(/C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PSORSGLVGFXCQD-STZFKDTASA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.81, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2/C=N\O)cc1
InChIKey: OXSUHSQWSLABCN-UNOMPAQXSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.43, ALogP 3.25, HBA 6, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: ASVDUHBVSWJLMH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 3.68, HBA 5, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: JYAHPCRLRYMRKZ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 4.07, HBA 5, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): CCCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: JYSYYDMPWQQABN-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.44, ALogP 4.46, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: OMMISLZOHBCZNJ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.36, ALogP 4.22, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: WBLGLTDVRSSMGF-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.39, ALogP 4.61, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): CCCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: JROXMUKXHVGXGD-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.41, ALogP 5, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: VFYZSCJFFKGKCS-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.42, ALogP 3.77, HBA 6, HBD 1, PSA 98.77, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIKey: OSFLKQQQDBTMGT-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 3.26, HBA 5, HBD 2, PSA 101.57, QED 0.76
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1ccc(N[S+]([O-])C(C)(C)C)cc1
InChIKey: BUTDAKFMSUKQHY-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 3.56, HBA 5, HBD 2, PSA 98.33, QED 0.58
Compound (SMILES): CC(C)(C)[S+]([O-])Nc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1
InChIKey: SAEKEXFKKPKBGG-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 3.17, HBA 5, HBD 2, PSA 98.33, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCO)cc1
InChIKey: LDFVFAFYMOXYNX-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 2.16, HBA 6, HBD 3, PSA 121.8, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCCO)cc1
InChIKey: OMVZRWSTCVAYPK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 2.59, HBA 7, HBD 2, PSA 119, QED 0.52
Compound (SMILES): COc1cc([C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: ZOFQVSXDXOPPQJ-IGKIAQTJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.57, ALogP 1.9, HBA 10, HBD 4, PSA 147.47, QED 0.27
Compound (SMILES): COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-YKSBVNFPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp cellular assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3ccccc3)cc1=O)C2
InChIKey: YXWLJLGDPWJSAE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.54, ALogP 4.85, HBA 5, HBD 1, PSA 81.42, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1
InChIKey: GXLKSBLWRBXNHA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): Cc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1
InChIKey: DWWOTQACOVJOEC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.56, ALogP 5.15, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3cccc(F)c3)cc1=O)C2
InChIKey: MPAUYRIIPDYWER-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3cccc(Cl)c3)cc1=O)C2
InChIKey: XMPQKKXTNQGHJU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.98, ALogP 5.5, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1F
InChIKey: MSMYVKJYMACFCG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1
InChIKey: BCPHVBRRBWWPKE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)c(F)c1
InChIKey: SIPCNNPEUCKFSM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1F
InChIKey: VKPPVAUTZJFQSM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccc(C)cc2)c1
InChIKey: DXCNYEIWUOLVFU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.59, ALogP 5.16, HBA 6, HBD 1, PSA 90.65, QED 0.35
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccc(F)cc2)c1
InChIKey: LARXTYFZHYECBS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3ccccc3)c1=O)C2
InChIKey: IAGFPTIINWCRHK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.54, ALogP 4.85, HBA 5, HBD 1, PSA 81.42, QED 0.42
Compound (SMILES): COc1cccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1
InChIKey: PPTBVXFOIIBLHP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3)c(-c3ccccc3)c1=O)C2
InChIKey: JYRBQGHUNILISR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3F)c(-c3ccccc3)c1=O)C2
InChIKey: INNXTRNVCBZPHW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
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 expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 502.52, ALogP 5.12, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): COc1cccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1F
InChIKey: DRHFFSGZGPTTFC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: XLPXKHYJSLBZBT-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3)cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c2=O)cc1
InChIKey: YEDMDQBBXZXOOE-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: MWDJCTOIHXQKCS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 520.51, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.36
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 expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 520.51, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1ccccc1
InChIKey: CZDDMWZOGMIGCL-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 427.5, ALogP 5.34, HBA 4, HBD 1, PSA 68.12, QED 0.28
Compound (SMILES): CCCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: DXXDCEYHRXKDJR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as Ca2+ influx by Fluo-4 dye based assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.42, ALogP 3.8, HBA 6, HBD 1, PSA 73.06, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: QVOMUSOMIBQOAC-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as Ca2+ influx by Fluo-4 dye based assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 442.65, ALogP 7.09, HBA 6, HBD 1, PSA 73.06, QED 0.2
Compound (SMILES): CCCCCC[C@@H](O)C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: SFWJFKOBLSHZGM-LKAWRWRFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as Ca2+ influx by Fluo-4 dye based assay
Measurement: EC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 458.65, ALogP 6.06, HBA 7, HBD 2, PSA 93.29, QED 0.21
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1)OC(=O)Cc1ccccc1
InChIKey: ZOVOMAXKXHRPNX-JUBZNYLCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat recombinant TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced Ca2+ influx pre-treated 5 mins before capsaicin addition by Fluo-4 dye based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 576.78, ALogP 7.86, HBA 8, HBD 1, PSA 99.36, QED 0.08
Compound (SMILES): Cl.Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: PYFSCYSDPQMEGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 319.44, ALogP 5.35, HBA 6, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc2c(c1)SSSSS2
InChIKey: GQGXBJMPCLSCEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.43, ALogP 5.76, HBA 5, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1cc(N)c2c(c1)SSSSS2.Cl
InChIKey: CGAFPYIEPKSPSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 265.48, ALogP 4.63, HBA 6, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): Cl.Nc1cccc2c1SSSSS2
InChIKey: LVDPHZGWBBUPCT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 251.45, ALogP 4.33, HBA 6, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc2c1SSSSS2)C(F)(F)F
InChIKey: OMMBYCFXYYODAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 415.45, ALogP 6.26, HBA 6, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: UXTVDLHDYGQTKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 361.48, ALogP 5.72, HBA 6, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CCNc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: XDMLQTPNUBVWFJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.5, ALogP 6.19, HBA 6, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(NCc2ccccc2)c2c(c1)SSSSS2
InChIKey: NWFUAWKNPDQRRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.57, ALogP 7.37, HBA 6, HBD 1, PSA 12.03, QED 0.53
Compound (SMILES): Cl.Cl.Nc1cc(C(F)(F)F)cc2c1SSSc1cc(C(F)(F)F)cc(N)c1SSS2
InChIKey: XPHWBUROVXQSRY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 510.62, ALogP 8.1, HBA 8, HBD 2, PSA 52.04, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc2c1SSS2
InChIKey: UYXICFIAIIYSNR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 285.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1
InChIKey: WDBVJENEMCPSQN-VZLKJUJQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 413.46, ALogP 3.02, HBA 7, HBD 0, PSA 110.17, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)cc1
InChIKey: TXSMFFIDZSZTGL-VZLKJUJQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 429.46, ALogP 2.72, HBA 8, HBD 0, PSA 119.4, QED 0.25
Compound (SMILES): CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccc3ccccc3c2)c2cccc([N+](=O)[O-])c12
InChIKey: QHTBVDSIELWDNS-CLKIXKSOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced increase in Ca2+ level pretreated for 10 mins by cAMP accumulation assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.49, ALogP 3.86, HBA 7, HBD 0, PSA 110.17, QED 0.19
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: DQNJVPGMPNTDHH-VXKWHMMOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIKey: NCJNMSWTPZOPDJ-UIOOFZCWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: SMNNNMPJTRFTQR-VXKWHMMOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: HDPGFIVFMYGKKG-UIOOFZCWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)C1
InChIKey: SMNNNMPJTRFTQR-YADHBBJMSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.53, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc([C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIKey: HDPGFIVFMYGKKG-FTJBHMTQSA-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 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 512.56, ALogP 5.57, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: ILEXZBDONRTJAW-GMAHTHKFSA-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 = 990 nM (pChEMBL 6)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: VXSVTNCTNBQEQS-IGKIAQTJSA-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 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: ILEXZBDONRTJAW-JTHBVZDNSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 4.92, HBA 6, HBD 1, PSA 102.1, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc([C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CC(=O)O)c1
InChIKey: VXSVTNCTNBQEQS-RPLLCQBOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.59, ALogP 5.96, HBA 6, HBD 1, PSA 102.1, QED 0.29
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 > 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 = 1510 nM (pChEMBL 5.820000171661377)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 = 1250 nM (pChEMBL 5.900000095367432)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
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 = 640 nM (pChEMBL 6.190000057220459)
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 = 3410 nM (pChEMBL 5.46999979019165)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.58, ALogP 4.75, HBA 7, HBD 1, PSA 101.58, QED 0.35