lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C=O.NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: UHKFZHPKLYKDMC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 573.43
Compound (SMILES): Cc1ccc(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)cc1
InChIKey: OXSWUBYDKPCXKR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.42, ALogP 2.85, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCCC1C
InChIKey: IMIYYZWNILVWSC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.59, ALogP 3.32, HBA 6, HBD 2, PSA 88.91, QED 0.63
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1cccc(OC)c1
InChIKey: RBLALUABROLTOK-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 483.57, ALogP 3.35, HBA 7, HBD 2, PSA 112.17, QED 0.39
Compound (SMILES): Cc1ccccc1CSc1nnc(C)c(O)n1
InChIKey: YEXJZLMCXXCLJK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.32, ALogP 2.49, HBA 5, HBD 1, PSA 58.9, QED 0.84
Compound (SMILES): CCc1nc2ccccc2c(C(=O)Oc2cccc3cccnc23)c1C
InChIKey: JTUWGECBMWJTSJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.4, ALogP 4.87, HBA 4, HBD 0, PSA 52.08, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN1CCc2ccccc2C1
InChIKey: HUNOEUIKPDANHV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.58, ALogP 3.27, HBA 6, HBD 1, PSA 92.51, QED 0.47
Compound (SMILES): Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)o1
InChIKey: CJVYDXRTBQAEHY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.5, ALogP 3.19, HBA 7, HBD 1, PSA 86.88, QED 0.71
Compound (SMILES): CCN(CC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1nc(O)c2ccccc2n1
InChIKey: HTMRPMRSKROBAD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.53, ALogP 3.61, HBA 7, HBD 2, PSA 102.14, QED 0.63
Compound (SMILES): COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccccc1
InChIKey: DKXVYLJWFFUHBW-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.58, ALogP 3.83, HBA 5, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COc1ccc(C2(C(F)(F)F)NC(=O)N(C)C(=O)N2C)cc1
InChIKey: JPJKHBQYAJCTSB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.27, ALogP 2.12, HBA 3, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccc([N+](=O)[O-])cc1
InChIKey: TVOXCYWLEYMHQF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.35, ALogP 1.38, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1
InChIKey: ZVZGXJRCSKRLIN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 3.62, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(F)cc1Cl
InChIKey: XTRQTPFMBWLGKS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.75, ALogP 3.79, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cnn2c(C)cc(C)nc12
InChIKey: UMQMZGINJRJXDB-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 324.34, ALogP 2.39, HBA 6, HBD 1, PSA 85.59, QED 0.75
Compound (SMILES): COc1ccccc1C1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: NBFBVQYZYYRFRH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.29, ALogP 5.38, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCN1CCN(C(S)=NCC(C)C)CC1.O=C(O)C(=O)O
InChIKey: BKPQELZYRAZERB-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 229.39, ALogP 1.57, HBA 2, HBD 1, PSA 18.84, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O
InChIKey: AWXMUXHOZCRKAN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.95, ALogP 3.71, HBA 8, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1
InChIKey: TXDVOGQIRMNCLU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 430.53, ALogP 4.55, HBA 6, HBD 1, PSA 76.88, QED 0.36
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1
InChIKey: ZIVZNDKTKSHCLO-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.4, ALogP 2.89, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): Cc1csc(NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])n1
InChIKey: BYARPFFMMXJBGV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.3, ALogP 1.65, HBA 7, HBD 1, PSA 102.95, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)o2)cc1
InChIKey: WHJAXBZKFILFPB-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 426.5, ALogP 3.3, HBA 7, HBD 2, PSA 106.35, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIKey: DZEFSNPXZIFGEK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.35, ALogP 2.33, HBA 6, HBD 0, PSA 71.74, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: KEGCWCMKGCDSEH-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.53, ALogP 4.74, HBA 5, HBD 0, PSA 62.99, QED 0.45
Compound (SMILES): CC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)CNS(C)(=O)=O
InChIKey: NGAQVSJGAFWSDS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.81, ALogP 2.24, HBA 5, HBD 2, PSA 101.34, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1F
InChIKey: DGSIQUQSMOZDJK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.43, ALogP 2.86, HBA 5, HBD 1, PSA 76.46, QED 0.86
Compound (SMILES): CCOP(=O)(OCC)C1NC(=O)N(c2ccccc2)C1=O
InChIKey: RNUGDOVXPVQUEB-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 312.26, ALogP 2.33, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(C)o2)NC(=O)N1
InChIKey: YXQFVBPGSSBYJN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.4, ALogP 3.47, HBA 3, HBD 3, PSA 83.37, QED 0.8
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIKey: PWTIKRWQPVATHF-XNTDXEJSSA-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 373.25, ALogP 4.33, HBA 4, HBD 0, PSA 55.02, QED 0.46
Compound (SMILES): CNC(=O)CSCc1c(F)cccc1Cl
InChIKey: BWWRNUZOICAPNI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 247.72, ALogP 2.46, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CNC(=O)CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1
InChIKey: LSIOHURZYVLRGQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.46, ALogP 1.6, HBA 4, HBD 2, PSA 81.75, QED 0.7
Compound (SMILES): Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1
InChIKey: JNBWDMDSUVQYLP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.34, ALogP 2.95, HBA 6, HBD 1, PSA 49.17, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)NCC(F)(F)F)nc2c1
InChIKey: GOQAVIDCLLNIQT-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.4, ALogP 1.85, HBA 6, HBD 1, PSA 92.51, QED 0.75
Compound (SMILES): Cc1cccc(Cn2c(-c3cccnc3O)nc3ccccc32)c1
InChIKey: GNGRVPISUMNWMV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.38, ALogP 4.16, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): COc1ccc(/C=C2\N=C(C)N(c3ccc4ccccc4c3)C2=O)cc1OC
InChIKey: IGIAMSPTAZNQDQ-NDENLUEZSA-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 372.42, ALogP 4.66, HBA 4, HBD 0, PSA 51.13, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1
InChIKey: QDDPQLRYSBIYDC-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 408.46, ALogP 1.86, HBA 4, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): C=C(C)CSC1=C(C#N)C(c2ccccc2)CC(=O)N1
InChIKey: WHJNAZDBAZNWGM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.38, ALogP 3.33, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): O=C(O)c1cc2ccccc2n1-c1ccccc1
InChIKey: WMHIWHPGXRRKJM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.26, ALogP 3.33, HBA 2, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1C1CC1
InChIKey: RATLBBVRAPDCBK-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9490 nM (pChEMBL 5.0229997634887695)
Descriptors: MW 345.47, ALogP 2.97, HBA 6, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): CCc1ccc2c(CSc3nnnn3C)cc(=O)oc2c1
InChIKey: HJZWBMOSOQEHKU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.36, ALogP 2.17, HBA 7, HBD 0, PSA 73.81, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1OC
InChIKey: IBFVLGBJWGJYAU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(COc3cccc(C(C)=O)c3)on2)CC1
InChIKey: GQSTVBFEROVBEZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.42, ALogP 2.37, HBA 7, HBD 0, PSA 102.18, QED 0.68
Compound (SMILES): Cc1c(NC(=O)c2ccco2)cccc1C(=O)NN1C(=O)c2ccccc2C1=O
InChIKey: YSSZBDOQQOCAAA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.37, ALogP 2.78, HBA 5, HBD 2, PSA 108.72, QED 0.67
Compound (SMILES): Cc1cccc(NC(S)=NC2CC3C=CC2C3)c1
InChIKey: DIQQTQFOIIOKAB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.39, ALogP 3.66, HBA 1, HBD 2, PSA 24.39, QED 0.36
Compound (SMILES): CCCn1c(O)c(N=NC(=O)c2cccnc2)c2cc(Br)ccc21
InChIKey: GGQUJVFIKJYUSM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.24, ALogP 4.84, HBA 5, HBD 1, PSA 79.84, QED 0.65
Compound (SMILES): O=C(CSc1ccncc1)Nc1ccc2ccccc2c1
InChIKey: KCXWIWRYZDOMKP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.38, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12
InChIKey: PVRGDLAYHXRZFR-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 303.36, ALogP 2.28, HBA 5, HBD 1, PSA 62.91, QED 0.88
Compound (SMILES): O=C(O)c1csc(Br)c1Br
InChIKey: ARYZJCDPKDFHPT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.94, ALogP 2.97, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CC(=O)Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)COC(C)(C)C3
InChIKey: VRWIFQNGGPFLST-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.48, ALogP 2.58, HBA 6, HBD 1, PSA 80.76, QED 0.85
Compound (SMILES): O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: RDQIOVYSZWAQHL-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 420.75, ALogP 3.93, HBA 5, HBD 1, PSA 75.27, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1
InChIKey: PEWXXEBVFHJXDJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.54, ALogP 4.9, HBA 5, HBD 0, PSA 58.81, QED 0.42
Compound (SMILES): CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nccc(C)n2)CC1
InChIKey: QFFZKCRPLSADBN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.57, ALogP 0.47, HBA 11, HBD 0, PSA 94.08, QED 0.4
Compound (SMILES): CCCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1
InChIKey: UWJPCHPJYSIADD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.43, ALogP 2.32, HBA 4, HBD 1, PSA 67.23, QED 0.79
Compound (SMILES): CCCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIKey: BBEFNUSKMKTRBH-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 274.32, ALogP 2, HBA 5, HBD 0, PSA 73.41, QED 0.62
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4OC)CC3)n2)c1
InChIKey: GVQCPEFOZZJDSQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.53, ALogP 4.18, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): CCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1
InChIKey: XUZDDBLAGAUNLL-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.49, ALogP 3.7, HBA 7, HBD 1, PSA 85.84, QED 0.57
Compound (SMILES): O=C(CN1CCN(C(=O)c2c(F)cccc2F)CC1)Nc1ccccc1C(F)(F)F
InChIKey: IVRJGAOKISUBAZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.37, ALogP 3.38, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: BMMOZNUVZHWMAB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.33, ALogP 2.74, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ccccn2)cc1
InChIKey: SAGZPBGIVZXYBE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 246.29, ALogP 3.28, HBA 4, HBD 0, PSA 56.03, QED 0.47
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-JGYCFGIMSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): COc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIKey: JPEXNVDDTWRGBR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.54, ALogP 4.83, HBA 6, HBD 0, PSA 41.49, QED 0.45
Compound (SMILES): CCCCNC(=O)Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1
InChIKey: RHJNDRLTRJJMQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.35, ALogP 2.92, HBA 4, HBD 3, PSA 87.66, QED 0.51
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1
InChIKey: OPFQGNZXDOMAQW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 12010 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.43, ALogP 3.1, HBA 8, HBD 2, PSA 114.42, QED 0.43
Compound (SMILES): CCC1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1
InChIKey: KQWSFSCGHQOOKF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.46, ALogP 3.74, HBA 4, HBD 2, PSA 90.19, QED 0.8
Compound (SMILES): CCOc1ccc(CN(C)CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1.CN(C)C=O
InChIKey: NCBSSUSHDAHZLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.53
Compound (SMILES): O=C/C(=C\Nc1ccccn1)c1nc2cc(Cl)ccc2o1
InChIKey: OEVJPMIWESOQHV-CSKARUKUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.72, ALogP 3.53, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: KSNOVLSZWJCBKN-QGOAFFKASA-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 413.47, ALogP 2.33, HBA 6, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): Cc1ccc(-c2csc(CC(N)=O)n2)cc1
InChIKey: JDEGGWYONJJVEJ-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 232.31, ALogP 2.15, HBA 3, HBD 1, PSA 55.98, QED 0.88
Compound (SMILES): CSc1nnc2c(n1)OC(c1ccc(C(=O)O)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: XZIYGIHBIYCJCD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.44, ALogP 3.4, HBA 7, HBD 1, PSA 105.51, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccccn2)C1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIKey: JDBRXFJMLYAODI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.27, ALogP 4.54, HBA 6, HBD 1, PSA 113.64, QED 0.33
Compound (SMILES): CC(=O)NCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1
InChIKey: JQDVZRAJNPHRDQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.46, ALogP 1.68, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)N1C(=O)CC(OCC(=O)O)C3C4CC5(CCN5C(=O)C4=O)C2C31
InChIKey: RXLPSBUAFKMRNI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.45, ALogP 0.57, HBA 7, HBD 1, PSA 122.68, QED 0.64
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(N3CCC(C(N)=O)CC3)c2c1C
InChIKey: JWNFGEUAMVKIQO-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.53, ALogP 1.84, HBA 7, HBD 1, PSA 84.58, QED 0.86
Compound (SMILES): CC1CCCc2sc3ncn(N)c(=N)c3c21
InChIKey: XFFCZJBDIAJZCY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 234.33, ALogP 1.73, HBA 5, HBD 2, PSA 67.69, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: FGDOEAYFQCTOAL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.43, ALogP 2.53, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCCC/C(O)=C/c1nc2ccccc2nc1O
InChIKey: KZJDYOMMBBPATQ-KTKRTIGZSA-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 244.29, ALogP 3.42, HBA 4, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCc2ccccc21
InChIKey: KBYLLEBKEVIIOV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 370.47, ALogP 3.06, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1C(=O)NC1CCCCNC1=O
InChIKey: JLXLDYQFVRJVDR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 0.78, HBA 3, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1
InChIKey: IIMPFCJLZJQBOK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 26021.44 nM (pChEMBL 4.579999923706055)
Descriptors: MW 422.5, ALogP 1.84, HBA 6, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): CCOC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC
InChIKey: MUSWGUJDGYZRMQ-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 328.39, ALogP 2.5, HBA 6, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): Cc1cc(C)n(C(=O)CCCCCCCCC(=O)n2nc(C)cc2C)n1
InChIKey: DGGVAGBSVYVLOO-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.49, ALogP 4.41, HBA 6, HBD 0, PSA 69.78, QED 0.62
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIKey: OFMNHUBFONWQLL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.55, ALogP 3.74, HBA 9, HBD 0, PSA 79.01, QED 0.32
Compound (SMILES): COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C)s2)cc(OC)c1
InChIKey: ATCZKARIDDBXIO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 392.43, ALogP 1.99, HBA 7, HBD 2, PSA 102.96, QED 0.67
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: CJAPLQBDTGDEPR-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 412.94, ALogP 2.98, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1
InChIKey: XWAYSEHAZSJQFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.48, ALogP 3.81, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(O)nc4ccccc4c3n2C)cc1
InChIKey: KBISCWNMBFYNOO-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 361.4, ALogP 3.37, HBA 5, HBD 2, PSA 76.38, QED 0.58
Compound (SMILES): CC(C(=O)N1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIKey: LEKWUAIEPXINPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 1.68, HBA 3, HBD 0, PSA 57.69, QED 0.78