lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N/NC(=O)CCCN)c1ccccc1Br
InChIKey: PQIWDOBNHRCXGC-DHDCSXOGSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.18, ALogP 2.03, HBA 3, HBD 2, PSA 67.48, QED 0.64
Compound (SMILES): C/C(=N/NC(=O)CCCN)c1cccc(Cl)c1
InChIKey: HLDXMTWANLHQFR-DHDCSXOGSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 253.73, ALogP 1.92, HBA 3, HBD 2, PSA 67.48, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)/C(=N\NC(=O)CCCN)c1ccccc1C2=O
InChIKey: JPTBBHAZQPCMJP-PYCFMQQDSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.38, ALogP 2.15, HBA 4, HBD 2, PSA 84.55, QED 0.72
Compound (SMILES): NCCCC(=O)N/N=C/c1cccc(I)c1
InChIKey: SQHIWBHBJDMJDF-RIYZIHGNSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 331.16, ALogP 1.48, HBA 3, HBD 2, PSA 67.48, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: SRJUSGJYCYFWDF-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 14580 nM (pChEMBL 4.840000152587891)
Descriptors: MW 265.36, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: ZUGIHGCVLHPREZ-OUKQBFOZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 267.33, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: RIFUMXPVIPANHG-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 267.33, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(F)cc1F
InChIKey: XXXUTJMRWNVAON-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 11690 nM (pChEMBL 4.929999828338623)
Descriptors: MW 259.25, ALogP 3.62, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc(F)cc(F)c1
InChIKey: SIQBJLBTFVYUHE-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 13230 nM (pChEMBL 4.880000114440918)
Descriptors: MW 259.25, ALogP 3.62, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc(F)c(F)c(F)c1
InChIKey: QJDMCTRZYNBBEN-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 277.24, ALogP 3.76, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1Cl
InChIKey: JXOXDCYKZKTSHE-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 16170 nM (pChEMBL 4.789999961853027)
Descriptors: MW 292.17, ALogP 4.65, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: ATMDLMMFXOYJEA-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 13930 nM (pChEMBL 4.860000133514404)
Descriptors: MW 292.17, ALogP 4.65, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1Br
InChIKey: FZGNQEIHILPJBW-ZHACJKMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 15740 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.17, ALogP 4.1, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCCCCCCCCCCCNC(=O)/C=C/c1ccccc1
InChIKey: VPKCYQSDPRKOHT-ISLYRVAYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 38460 nM (pChEMBL 4.420000076293945)
Descriptors: MW 315.5, ALogP 5.74, HBA 1, HBD 1, PSA 29.1, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)/C=C/c1ccccc1
InChIKey: DQEWVEDDMGKPDM-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 29850 nM (pChEMBL 4.53000020980835)
Descriptors: MW 203.28, ALogP 2.61, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): NCCCC(=O)N/N=C1\CCc2ccccc2C1
InChIKey: BHNOAUKDVALIKT-DTQAZKPQSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 245.33, ALogP 1.39, HBA 3, HBD 2, PSA 67.48, QED 0.79
Compound (SMILES): NCCCC(=O)NN=C1c2ccccc2C(=O)c2ccccc21
InChIKey: DRGWMKCELLGMNY-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.35, ALogP 1.84, HBA 4, HBD 2, PSA 84.55, QED 0.72
Compound (SMILES): NCCCC(=O)N/N=C/c1ccccc1I
InChIKey: CEYFTBQZGPRVLP-RIYZIHGNSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.16, ALogP 1.48, HBA 3, HBD 2, PSA 67.48, QED 0.49
Compound (SMILES): NC(=O)c1c(N2CCCC2)nc2sc3ccccc3n2c1=O
InChIKey: LUNDSXFMZFCTCH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of H1 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of histamine-induced contraction
Measurement: IC50 = 0.0603 nM (pChEMBL 10.220000267028809)
Descriptors: MW 314.37, ALogP 1.61, HBA 6, HBD 1, PSA 80.7, QED 0.78
Compound (SMILES): Clc1ccc(OCCCn2ccnc2)cc1
InChIKey: SKSDKBJVBWKTMH-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 144000 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 236.7, ALogP 3.01, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: RYMUDJJXNSXSPG-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.81, ALogP 5.39, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1c(F)cccc1F
InChIKey: LKUDCWOEWYQTFG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 332.34, ALogP 2.61, HBA 3, HBD 3, PSA 65.52, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(F)cc1F
InChIKey: QOUKTEXOLZMONG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 332.34, ALogP 2.61, HBA 3, HBD 3, PSA 65.52, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccccc1F
InChIKey: PGBIHLJKTOTKNV-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 314.35, ALogP 2.47, HBA 3, HBD 3, PSA 65.52, QED 0.59
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIKey: NOPVIRRRZTYWKN-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 380.35, ALogP 3.23, HBA 4, HBD 3, PSA 74.75, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: BUMKBKBKYFGVRW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 364.35, ALogP 3.35, HBA 3, HBD 3, PSA 65.52, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: UKYWEAVXNNEGNN-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 364.35, ALogP 3.35, HBA 3, HBD 3, PSA 65.52, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1cccc(F)c1
InChIKey: IAHVOMJTWFYQJH-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.35, ALogP 2.47, HBA 3, HBD 3, PSA 65.52, QED 0.59
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1c(F)cccc1F
InChIKey: YWZJALQWSXTZSU-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 350.33, ALogP 2.75, HBA 3, HBD 3, PSA 65.52, QED 0.58
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccccc1F
InChIKey: LAUBDYUPPUOISC-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 332.34, ALogP 2.61, HBA 3, HBD 3, PSA 65.52, QED 0.58
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1cccc(F)c1
InChIKey: KASGGHGCCFJKBO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 332.34, ALogP 2.61, HBA 3, HBD 3, PSA 65.52, QED 0.58
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccc(C(F)(F)F)cc1
InChIKey: KZAUOPVLQVFIFH-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 382.34, ALogP 3.49, HBA 3, HBD 3, PSA 65.52, QED 0.42
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: JMKVSINXYNMKIZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 59860 nM (pChEMBL 4.21999979019165)
Descriptors: MW 382.34, ALogP 3.49, HBA 3, HBD 3, PSA 65.52, QED 0.42
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: UTVUEJQTYXWMDP-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Canavalia ensiformis (jack bean) urease assessed as inhibition of ammonia production after 15 min by indophenol method
Measurement: IC50 = 50530 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.34, ALogP 3.49, HBA 3, HBD 3, PSA 65.52, QED 0.42
Compound (SMILES): CC1CC(=O)Nc2ccccc2O1
InChIKey: ZPCZQESAHAVOLW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 177.2, ALogP 1.8, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: ITGQHRHQJCHLSA-XIFFEERXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 585.73, ALogP 4.57, HBA 8, HBD 2, PSA 103.2, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)C=CC=CO2)cc1
InChIKey: CBAPCEBKWQCANY-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.79, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1[C@@](O)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: LDUYGALTOGKKFB-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 501.54, ALogP 4.57, HBA 7, HBD 2, PSA 119.09, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCOCCO2)cc1
InChIKey: QVOIEZBLTDUYGB-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.49, ALogP 4.07, HBA 6, HBD 1, PSA 91.02, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)C=CC=CO2)cc1
InChIKey: CBAPCEBKWQCANY-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.79, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: WKVNRENFQUQKDH-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 547.61, ALogP 6.02, HBA 6, HBD 2, PSA 109.86, QED 0.19
Compound (SMILES): Cl.c1ccc(OCCCCCCCCCN2CCN(CCCCN3CCCCC3)CC2)cc1
InChIKey: XGJVIQZXYZOFLO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 443.72, ALogP 5.68, HBA 4, HBD 0, PSA 18.95, QED 0.31
Compound (SMILES): CN(CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1)Cc1ccccc1.Cl.Cl.Cl
InChIKey: STTWRTNWQRZVFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 479.75, ALogP 6.33, HBA 4, HBD 0, PSA 18.95, QED 0.23
Compound (SMILES): CCN(C)CCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1.Cl.Cl.Cl
InChIKey: LLFNKASGWVBZEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.68, ALogP 5.15, HBA 4, HBD 0, PSA 18.95, QED 0.33
Compound (SMILES): Cl.Cl.Cl.NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIKey: ROXHJJKJMBMXSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in Cavia porcellus (guinea pig) ileum assessed as inhibition of electrically-induced contraction
Measurement: Kd = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 347.55, ALogP 3.37, HBA 4, HBD 1, PSA 41.73, QED 0.56
Compound (SMILES): Clc1ccc(OCCCn2ccnc2)cc1
InChIKey: SKSDKBJVBWKTMH-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 118000 nM (pChEMBL 3.930000066757202)
Descriptors: MW 236.7, ALogP 3.01, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: KHTGTWNPDQEAJY-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 563.68, ALogP 6.49, HBA 6, HBD 2, PSA 96.72, QED 0.18
Compound (SMILES): Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: ITGQHRHQJCHLSA-XIFFEERXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 585.73, ALogP 4.57, HBA 8, HBD 2, PSA 103.2, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)C=CC=CO2)cc1
InChIKey: CBAPCEBKWQCANY-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.79, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1[C@@](O)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: LDUYGALTOGKKFB-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 501.54, ALogP 4.57, HBA 7, HBD 2, PSA 119.09, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCOCCO2)cc1
InChIKey: QVOIEZBLTDUYGB-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.49, ALogP 4.07, HBA 6, HBD 1, PSA 91.02, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)C=CC=CO2)cc1
InChIKey: CBAPCEBKWQCANY-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.79, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: WKVNRENFQUQKDH-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 547.61, ALogP 6.02, HBA 6, HBD 2, PSA 109.86, QED 0.19
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: KHTGTWNPDQEAJY-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 563.68, ALogP 6.49, HBA 6, HBD 2, PSA 96.72, QED 0.18
Compound (SMILES): Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: ITGQHRHQJCHLSA-XIFFEERXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 6456 nM (pChEMBL 5.190000057220459)
Descriptors: MW 585.73, ALogP 4.57, HBA 8, HBD 2, PSA 103.2, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)C=CC=CO2)cc1
InChIKey: CBAPCEBKWQCANY-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.79, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1[C@@](O)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: LDUYGALTOGKKFB-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 501.54, ALogP 4.57, HBA 7, HBD 2, PSA 119.09, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCOCCO2)cc1
InChIKey: QVOIEZBLTDUYGB-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.49, ALogP 4.07, HBA 6, HBD 1, PSA 91.02, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)C=CC=CO2)cc1
InChIKey: CBAPCEBKWQCANY-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.46, ALogP 4.74, HBA 5, HBD 1, PSA 81.79, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: WKVNRENFQUQKDH-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 547.61, ALogP 6.02, HBA 6, HBD 2, PSA 109.86, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc2ccccc2cc1O
InChIKey: UIBFVDIHIDUSHS-YDZHTSKRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.44, ALogP 4.45, HBA 6, HBD 2, PSA 87.72, QED 0.39
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1.Cl
InChIKey: GLHHFOSVBQQNAW-GDYXXZBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 756.97, ALogP 6.34, HBA 8, HBD 2, PSA 126.51, QED 0.15
Compound (SMILES): CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIKey: ZTGHWUWBQNCCOH-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c2cc1OC
InChIKey: SHKVYTQIJOOEMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 495.33, ALogP 5.85, HBA 6, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): Nc1nc2ccccc2c2c1nc(CCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIKey: MKGTVFYRRREUBJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of CL075-induced IL-6 release after 12 hrs by bead array assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 588.72, ALogP 6.92, HBA 8, HBD 2, PSA 113.46, QED 0.2
Compound (SMILES): CCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: SUMJDTVJSTZJFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.34, ALogP 3.46, HBA 3, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): CCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: JEZZAOQPWKKIKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 250.37, ALogP 3.85, HBA 3, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): CCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: TYVFYXGXKSBOIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.31, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CCSc1nc2cc(OC)ccc2[nH]1
InChIKey: CZSQXDMMIUJHSK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.29, ALogP 2.68, HBA 3, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: VXHDUQXXAHZWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 264.39, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CCCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: BLUDPRGGEJCLGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 278.42, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(SCC(C)C)nc2c1
InChIKey: ZEGLOXZHHNZQFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 236.34, ALogP 3.32, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC(C)(C)C)nc2c1
InChIKey: ZWFGREILWFKZPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 250.37, ALogP 3.71, HBA 3, HBD 1, PSA 37.91, QED 0.84
Compound (SMILES): COc1ccc2[nH]c(SCC3CC3)nc2c1
InChIKey: BNQHARADWSRQDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 234.32, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC3CCCCC3)nc2c1
InChIKey: CXDABZKLWORATA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 276.4, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): COc1ccc2[nH]c(SCCCO)nc2c1
InChIKey: FUVYXGUCJOVMNB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.31, ALogP 2.05, HBA 4, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCCCC(=O)O)nc2c1
InChIKey: SEPBORGDHRCCDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.32, ALogP 2.53, HBA 4, HBD 2, PSA 75.21, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccc3)nc2c1
InChIKey: OEFRKYNZBGSTRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C)cc3)nc2c1
InChIKey: HRUYBRGMRSNLNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 284.38, ALogP 4.17, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)C)cc3)nc2c1
InChIKey: OLVGVEZGCNJPGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 312.44, ALogP 4.99, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: OUXJOASRGMYGSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 326.47, ALogP 5.16, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Cl)cc3)nc2c1
InChIKey: ZBCSNQSIGXWJKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.8, ALogP 4.52, HBA 3, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Br)cc3)nc2c1
InChIKey: LWYPYTJNIOQAJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 349.25, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(I)cc3)nc2c1
InChIKey: FBPRLONMUCVTOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 396.25, ALogP 4.47, HBA 3, HBD 1, PSA 37.91, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(=O)O)cc3)nc2c1
InChIKey: IEQJLSGPTIUFRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.37, ALogP 3.56, HBA 4, HBD 2, PSA 75.21, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(-c4ccccc4)c3)nc2c1
InChIKey: LISPYUNURYPUOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 346.46, ALogP 5.53, HBA 3, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc4ccccc4n3)nc2c1
InChIKey: CTYYDYWKCWWQAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 321.41, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(Oc4ccccc4)c3)nc2c1
InChIKey: VWGACEKTAOFWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 362.45, ALogP 5.66, HBA 4, HBD 1, PSA 47.14, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(OCc4ccccc4)cc3)nc2c1
InChIKey: KUIKUTZPAAIPGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 376.48, ALogP 5.44, HBA 4, HBD 1, PSA 47.14, QED 0.44
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: YTEVTHHGQMUPHC-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Antagonist activity at OATP1B1 (unknown origin) by [35S]GTPgammaS binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.07, ALogP 4, HBA 8, HBD 3, PSA 122.55, QED 0.29
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: ASVPNBDOVHTUEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCOc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: NCPZEGFWCSOTGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 285.37, ALogP 3.65, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RRLQDVNNRUSNKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.35, ALogP 3.56, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): FC(F)Oc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RDJRSUIPIPBMAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.32, ALogP 3.85, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: XLAHUVMRXXMPOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 256.33, ALogP 2.83, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: XAKLRCAVWWUIPM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 560.14, ALogP 7.84, HBA 5, HBD 2, PSA 84.23, QED 0.16
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2c1.Cl
InChIKey: MUEBLLUHIUUWPE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 590.16, ALogP 7.84, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: DMDZQGPUTLHCDN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: RFQVXAFXUKLVRK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGGPPFGBNNDCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 541.69, ALogP 6.89, HBA 6, HBD 3, PSA 104.46, QED 0.16
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: BEEAUEOMGZISAI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 571.72, ALogP 6.9, HBA 7, HBD 3, PSA 113.69, QED 0.14
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: WJPKAENXGBJQNB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 557.69, ALogP 6.59, HBA 7, HBD 4, PSA 124.69, QED 0.14