lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1
InChIKey: MFNJPYSGYCDLNC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.31, ALogP 2.4, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: FMMBHMAMJACAJL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 321.38, ALogP 2.39, HBA 4, HBD 1, PSA 71.11, QED 0.92
Compound (SMILES): CC(=O)CSc1cc(-c2ccccc2)nc2ncnn12
InChIKey: LBUXZTQNWRBDTE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.34, ALogP 2.47, HBA 6, HBD 0, PSA 60.15, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CC2SC(NCC3CCCO3)=NC2=O)cc1
InChIKey: SLOHQUBYVXQZHJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.44, ALogP 1.79, HBA 6, HBD 2, PSA 89.02, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4)c(C)nn23)cc1
InChIKey: VVPHVUDOLGVQNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 4.72, HBA 5, HBD 2, PSA 71.32, QED 0.54
Compound (SMILES): N#CCCNC(=O)CCN1CCCCC1
InChIKey: AIGNVYYHQNVYHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 209.29, ALogP 0.89, HBA 3, HBD 1, PSA 56.13, QED 0.68
Compound (SMILES): COc1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccc(OC)cc2)cc1
InChIKey: YTFHOQCLPTVREJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.53, ALogP 4.32, HBA 8, HBD 1, PSA 81.88, QED 0.42
Compound (SMILES): Fc1ccc(-c2noc(-c3ccc4c(c3)CCO4)n2)cc1
InChIKey: HQQNMHKTCREMRF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 282.27, ALogP 3.48, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C)c3c(C)nn(-c4ccccc4)c3n2)CC1
InChIKey: YHOLPZMUJWMSBR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.5, ALogP 3.39, HBA 6, HBD 1, PSA 89.35, QED 0.7
Compound (SMILES): Cc1ccc2c(CC(=O)NCc3ccco3)coc2c1C
InChIKey: GUTOSYSYEPKHJA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.38, QED 0.8
Compound (SMILES): O=C(NCc1ccccn1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: RLWBYVYMKRSWJW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.5, ALogP 2.11, HBA 6, HBD 2, PSA 90.71, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: ACUWQONVBQJTOB-MOSHPQCFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)nc1-c1ccc2c(c1)CC(C)N2C(=O)C1CC1
InChIKey: LIKLXSXTRFGUKL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.5, ALogP 4.65, HBA 5, HBD 1, PSA 75.44, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1Br
InChIKey: MOBYBVGSMWQLBM-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.23, ALogP 3.57, HBA 3, HBD 2, PSA 54.27, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: DJLQCJPVCKJNMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.34, ALogP 3.39, HBA 6, HBD 2, PSA 118.12, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CNCc2ccccn2)cc1S(=O)(=O)N(C)C
InChIKey: CWZXCUQFTPHDNW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.46, ALogP 1.37, HBA 5, HBD 2, PSA 91.4, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1
InChIKey: BCHVHOVWTYTSBI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.47, ALogP 2, HBA 6, HBD 2, PSA 115.56, QED 0.52
Compound (SMILES): Cc1cc(C(=O)NN=C(S)Nc2cccc(C(F)(F)F)c2)nn1C
InChIKey: CUYIHMJYROPLDA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.36, ALogP 2.79, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): CN1CCC(C(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)CC1
InChIKey: QFBLNIVTMORFAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.53, ALogP 3.7, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(Cc3ccc(OC)c(OC)c3)no2)c1
InChIKey: WELDKMJIYQZLGH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 3.35, HBA 6, HBD 0, PSA 66.61, QED 0.69
Compound (SMILES): CCCCN=C(S)Nc1ccccc1Cc1ccccc1
InChIKey: RYDBWNOTXUWYPC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.46, ALogP 4.78, HBA 1, HBD 2, PSA 24.39, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: SEHUMXGMMVACOH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.44, ALogP 1.73, HBA 6, HBD 1, PSA 94.17, QED 0.83
Compound (SMILES): COc1ccccc1N1C(=O)CCC1(C#N)c1ccccc1
InChIKey: ZWORACSTNRJOBB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 3.24, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc4C3)c2c1
InChIKey: BTFHWTZSBLWKTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.48, ALogP 5.41, HBA 2, HBD 0, PSA 33.2, QED 0.47
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: CUIPBNFMBQOULT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.4, ALogP 2.83, HBA 4, HBD 1, PSA 80.31, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2ccc(N(C)C)cc2)o1
InChIKey: SCVYCUGZQKPNPE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.44, ALogP 4.03, HBA 6, HBD 1, PSA 87.13, QED 0.62
Compound (SMILES): COc1ccc(-c2noc(COc3ccccc3OC)n2)cc1OC
InChIKey: YKHWDJCNQBXUFT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.35, ALogP 3.34, HBA 7, HBD 0, PSA 75.84, QED 0.65
Compound (SMILES): Cc1cc(O)nc(SCC2(O)C3CC4CC(C3)CC2C4)n1
InChIKey: AQXMPKPBFSVSQP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.43, ALogP 2.77, HBA 5, HBD 2, PSA 66.24, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: PECBRPNADQVJKH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 12135.96 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.23, ALogP 4.24, HBA 4, HBD 3, PSA 108.64, QED 0.56
Compound (SMILES): CC1CN(c2snnc2C=C2C(=O)OC(C)(C)OC2=O)CC(C)O1
InChIKey: UCFQNOLUGHIKMH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.4, ALogP 1.37, HBA 9, HBD 0, PSA 90.85, QED 0.45
Compound (SMILES): Clc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1
InChIKey: PSLHMKLVDHMXMJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.81, ALogP 2.51, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: BZVSEQMHZDOGKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.86, ALogP 3.54, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=c1c2ccccc2nc(SCc2cccc(F)c2)n1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: HIILAGNWKUDTKT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.6, ALogP 4.6, HBA 6, HBD 0, PSA 72.27, QED 0.29
Compound (SMILES): c1ccc2c(-c3c[nH]c4ccccc34)c3ccccc3nc2c1
InChIKey: GDVZXLBQMLKZDB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.36, ALogP 5.54, HBA 1, HBD 1, PSA 28.68, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: HMSLLBOGVWHAAM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.46, ALogP 2.3, HBA 6, HBD 2, PSA 102.2, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1
InChIKey: HMKCHWACEKYICT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.49, ALogP 3.53, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: KVEOXFKUDHNORQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.44, ALogP 1.9, HBA 4, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)s1
InChIKey: LROBKLAHBKKNKM-UHFFFAOYSA-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 515, ALogP 4.36, HBA 7, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIKey: CQJALDCXZLANAS-XSFVSMFZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.47, ALogP 2.36, HBA 5, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): CSc1cc(-c2ccccc2)n(C)c(=O)c1C#N
InChIKey: ZGRPVZJTZYFHHY-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 256.33, ALogP 2.65, HBA 4, HBD 0, PSA 45.79, QED 0.78
Compound (SMILES): CCOC(=O)c1cn(CC(=O)Nc2ccc(CC)cc2)nn1
InChIKey: IFOMLNDYAGRXLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.33, ALogP 1.66, HBA 6, HBD 1, PSA 86.11, QED 0.82
Compound (SMILES): CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1Cl
InChIKey: DCOWMEBLEIGSFX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.32, ALogP 6.29, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: KBIRGMJYQMCOSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.42, ALogP 3.21, HBA 7, HBD 0, PSA 80.29, QED 0.48
Compound (SMILES): CCc1ccc(-c2nc(NC(=S)NC(=O)c3cccs3)sc2C)cc1
InChIKey: GXYKFTGNKSMLDA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.56, ALogP 4.87, HBA 5, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1C(N)=O
InChIKey: NVSLDLNDYLUYNX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP 2.96, HBA 6, HBD 2, PSA 116.31, QED 0.51
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc43)cc2s1
InChIKey: CUJMWXPHVBFGQV-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.51, ALogP 2.81, HBA 5, HBD 0, PSA 70.58, QED 0.67
Compound (SMILES): O=C(CSc1ncccn1)Nc1ccccc1
InChIKey: HZSCIMKDZKAHBR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 245.31, ALogP 2.21, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): COc1ccc2c(C)cc(Sc3nnnn3-c3ccccc3)nc2c1
InChIKey: MOEIJXLCHBBKEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.42, ALogP 3.68, HBA 7, HBD 0, PSA 65.72, QED 0.56
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)o1
InChIKey: WWDZKVZVVQVRAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.39, ALogP 2.86, HBA 9, HBD 0, PSA 95.41, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1
InChIKey: TZTQTLMIXSDRSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.39, ALogP 3.48, HBA 6, HBD 1, PSA 94.32, QED 0.64
Compound (SMILES): O=C(CN1CC(=O)Nc2ccccc21)NCCc1ccc(Cl)cc1Cl
InChIKey: QYVDIGNUKNNMBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.26, ALogP 3.11, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): Cn1ccnc1SCc1ccc(Cl)cc1Cl
InChIKey: KJQJXALEDMTJBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.19, ALogP 4.02, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(Cl)cc2)cc1
InChIKey: WFZVEWBKXBTNBI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 274.75, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: FGYBBCHJDGIADG-QGOAFFKASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.8, ALogP 4.23, HBA 3, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: OSQHGEDEQWQZIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.86, ALogP 2.85, HBA 4, HBD 1, PSA 80.31, QED 0.91
Compound (SMILES): O=C(O)CC/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1
InChIKey: IKRFYXITZMEOMH-SAPNQHFASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.96, ALogP 6.61, HBA 4, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): O=C1c2ccsc2SCCN1Cc1c(Cl)cccc1Cl
InChIKey: DLZZXXGQJCWOAQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.29, ALogP 4.8, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DVBFSUULTYEMTK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.39, ALogP 3.07, HBA 3, HBD 3, PSA 90.54, QED 0.71
Compound (SMILES): Cc1csc(NC(=O)CSc2nncc(=O)n2N)n1
InChIKey: FVAXJZJQWNWNKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.35, ALogP -0.15, HBA 9, HBD 2, PSA 115.79, QED 0.6
Compound (SMILES): COc1ccc(C(O)c2nccn2Cc2ccccc2)cc1OC
InChIKey: RHHZBPRGQBAGKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 3.03, HBA 5, HBD 1, PSA 56.51, QED 0.76
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1Cl
InChIKey: JAXOJMNNMNTKDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.99, ALogP 6.37, HBA 3, HBD 2, PSA 75.27, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\NNc3ccccc3)C2=O)cc1C
InChIKey: VXUOAQAHVIYFSJ-LFIBNONCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.38, ALogP 2.39, HBA 5, HBD 3, PSA 90.54, QED 0.45
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c1
InChIKey: ZDUCRMRWIOHJEL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 472.59, ALogP 2.59, HBA 7, HBD 1, PSA 74.88, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1
InChIKey: ASGCGTMFGSRSFK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.91, ALogP 3.55, HBA 10, HBD 1, PSA 139.54, QED 0.4
Compound (SMILES): Cc1cccn2cc(-c3c[nH]c4ccccc34)nc12
InChIKey: LCKFGODNUWTNDK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.3, ALogP 3.79, HBA 2, HBD 1, PSA 33.09, QED 0.55
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ncnc2ccccc12
InChIKey: VVHDONCBBBDHQP-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.36, ALogP 2.74, HBA 4, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(COC(=O)c3c(C)noc3C)cs2)cc1
InChIKey: OUJLSDNZAZTXLI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.39, ALogP 4.08, HBA 6, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CCOc1nc(N2CCCCC2)nc(-n2cc(-c3ccccc3)nn2)n1
InChIKey: NKEOPHSFXBRTPJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.41, ALogP 2.51, HBA 8, HBD 0, PSA 81.85, QED 0.7
Compound (SMILES): CC1(C)CC(CCC(=O)Nc2ccccc2Cl)C(=O)O1
InChIKey: QVGRTRPBPPTWIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.77, ALogP 3.4, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
InChIKey: NTAOUIIDZHRJHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzain
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.37, ALogP 2.61, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CC(C)N(C(=O)CSc1nnc(Cc2csc(Nc3ccccc3)n2)o1)C(C)C
InChIKey: LTXAIYSMXPIQDI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.59, ALogP 4.6, HBA 8, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): C[C@@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1
InChIKey: ZNKRNBMMTYREOQ-RMPHRYRLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.3, ALogP 0.16, HBA 5, HBD 3, PSA 79.15, QED 0.65
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCN3CCOCC3)c2C(N)=O)CO1
InChIKey: ZOTNHJHSYHCSTQ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 7916 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.52, ALogP 0.48, HBA 7, HBD 3, PSA 122.99, QED 0.45
Compound (SMILES): c1ccc2c(CN3CCCCCCC3)c[nH]c2c1
InChIKey: KCXDIIFZTRAZDV-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12602.61 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.37, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CC1(C)CCCC2=C1CC1C(=O)N(O)C(=O)C1C2
InChIKey: VCZDSIYBQKXBQV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.31, ALogP 2.28, HBA 3, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S
InChIKey: UQGDQBYMMKVNTA-NTEUORMPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.53, ALogP 1.7, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc(C)cc2C)cc1
InChIKey: DCLOBMQVYYOWJX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.41, ALogP 3.85, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
InChIKey: JTSUTLMLCQJGTB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.97, ALogP 4.51, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1)N1CCOCC1
InChIKey: AVWVPWYKQWSJRZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.88, ALogP 1.54, HBA 5, HBD 0, PSA 70.16, QED 0.71
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: OBXYIIQFDDTTQE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.64, ALogP 2.47, HBA 5, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1C
InChIKey: IFUSDIWKDHTNGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.34, ALogP 2.83, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2nc(C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: FJVBGQNYCHZKSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.34, ALogP 2.74, HBA 7, HBD 1, PSA 112.18, QED 0.56
Compound (SMILES): CCC(Oc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: FXQSPBGOYOZCPZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 2.59, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2c(C)nn(CC)c2C)CC1
InChIKey: VIEWIVJMUPBMNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.53, ALogP 4.05, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): COCCCN=C(S)N(Cc1ccccc1)Cc1ccccc1
InChIKey: CITVXSWWYXTXKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.48, ALogP 4.01, HBA 2, HBD 1, PSA 24.83, QED 0.34
Compound (SMILES): Cc1cccc(-c2cc3nc(C)cc(N4CC(C)CC(C)C4)n3n2)c1
InChIKey: OHVOXORFXIGMNU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29913 nM (pChEMBL 4.52400016784668)
Descriptors: MW 334.47, ALogP 4.5, HBA 4, HBD 0, PSA 33.43, QED 0.69