lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4c(OC)cccc43)c2=O)CC1
InChIKey: YJFJXGSTIDWDCY-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 440.55, ALogP 1.11, HBA 8, HBD 1, PSA 84.11, QED 0.53
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1F
InChIKey: DFCIIGSPWCXUDF-ZZEZOPTASA-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 344.41, ALogP 3.59, HBA 5, HBD 1, PSA 46.75, QED 0.77
Compound (SMILES): COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: GWRLULWYOFAQJM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.46, ALogP 2.94, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)n1
InChIKey: YMVWSLQSLHASRU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.46, ALogP 3.21, HBA 5, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): C1CCN(c2nc3nonc3nc2NCC2CCOCC2)CC1
InChIKey: WWYGXUWWSBVBPP-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 318.38, ALogP 1.84, HBA 8, HBD 1, PSA 89.2, QED 0.91
Compound (SMILES): CCSc1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)OC)c(C)o1
InChIKey: NPVIPADPDCXCJF-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 361.46, ALogP 4.68, HBA 6, HBD 1, PSA 72.03, QED 0.62
Compound (SMILES): COc1ccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: JGNBHXGOBCVKNV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.43, ALogP 3.27, HBA 5, HBD 0, PSA 72.91, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1F
InChIKey: PWYAUNZHCIGKPE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 348.38, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COc1ccc(C2CC(c3cc(Br)ccc3F)n3nnnc3N2)cc1
InChIKey: QGMFETARCQKZPB-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 404.24, ALogP 3.73, HBA 6, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): COc1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1NC(=O)C(C)C
InChIKey: JWDZNQNHUNFGIE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.32, ALogP 4.62, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): O=C(COC(=O)c1cccnc1)Nc1ccccc1
InChIKey: WCDUZGYQSONQKE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.26, ALogP 1.88, HBA 4, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=N)oc12
InChIKey: XVZYXSGHBUTRPR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.78, ALogP 3.5, HBA 4, HBD 2, PSA 75.32, QED 0.76
Compound (SMILES): CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(F)cc2)C2=C1c1ccccc1C2=O
InChIKey: FMEVHXOEAIVOOJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.51, ALogP 5.89, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)c1C
InChIKey: MAGPJLKKVIYAGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.6, ALogP 3.97, HBA 8, HBD 2, PSA 137.98, QED 0.47
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(O)nc12
InChIKey: KFNFJSJPMCHDKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.55, ALogP 4.28, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1cccc(OC)c1OC
InChIKey: QEWPEMXZDHNPNK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.34, ALogP 2.69, HBA 8, HBD 1, PSA 87.5, QED 0.78
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1
InChIKey: WBFRWAZNFBPPGO-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 347.37, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1
InChIKey: KJRKWHJEHFSIPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.42, ALogP 4.78, HBA 5, HBD 2, PSA 84.59, QED 0.5
Compound (SMILES): CC(=O)Oc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC(C)=O)c3)c2)c1
InChIKey: VRUTXMQQNLYKSZ-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 432.43, ALogP 4.04, HBA 6, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): CSCCNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: QQMCXARZBBCPRC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.39, ALogP 3.08, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCC1
InChIKey: OCMPWSUZSMCVPD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.48, ALogP 0.88, HBA 5, HBD 0, PSA 83.99, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1
InChIKey: TXKIKOBJADLLOU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.41, ALogP 3.49, HBA 7, HBD 0, PSA 70.15, QED 0.5
Compound (SMILES): O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OINAMDBFZVJHDI-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 498.61, ALogP 1.95, HBA 9, HBD 0, PSA 91.34, QED 0.62
Compound (SMILES): CCOc1cc2nc3c4ccccc4n(C)c3nc2cc1OCC
InChIKey: FRIRXDLKCUSBQP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.38, ALogP 4.07, HBA 5, HBD 0, PSA 49.17, QED 0.57
Compound (SMILES): O=C(NN1C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: PFFHRBUTQAWNFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.3, ALogP 1.89, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: BOFJPWVOVAOPRT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.55, ALogP 2.8, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Fc1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: XXJMXISPVVLKQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.45, HBA 3, HBD 2, PSA 42.85, QED 0.52
Compound (SMILES): C=CCNC(=O)C(C(=O)OCC)C1CCCCC1
InChIKey: GSTYEIJSKPKVID-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 253.34, ALogP 2.05, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): CCOC(=O)c1nnn2c1nc(S)c1ccccc12
InChIKey: GDDZTZMERREZGL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.31, ALogP 1.74, HBA 7, HBD 1, PSA 69.38, QED 0.44
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCCN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIKey: AIGJFBQCWIZVEZ-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 462.59, ALogP 4.14, HBA 6, HBD 1, PSA 80.49, QED 0.43
Compound (SMILES): COc1cc(NC2CCCCC2O)c2nc(-c3ccc(Cl)cc3)ccc2c1
InChIKey: CGOLNLWHMQSTSZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.89, ALogP 5.28, HBA 4, HBD 2, PSA 54.38, QED 0.64
Compound (SMILES): O=C1Nc2ccc(F)cc2C12OCCO2
InChIKey: DMBPYQDOLDEAIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.18, ALogP 0.98, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): CC(C)CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIKey: IMFNENUTBZFPIW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.39, ALogP 3.3, HBA 4, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): COCCCNCCOCCOc1c(OC)cccc1OC
InChIKey: YEWWQWKIPHCUBB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.39, ALogP 1.73, HBA 6, HBD 1, PSA 58.18, QED 0.56
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(OCC)cc1)C2
InChIKey: OAXFVWSOBAJPDF-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 403.48, ALogP 5.17, HBA 4, HBD 1, PSA 68.39, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1=COCCO1
InChIKey: BEMPSYBVOXBBCV-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 = 1778279.4 nM (pChEMBL 2.75)
Descriptors: MW 338.34, ALogP 1.31, HBA 9, HBD 1, PSA 120.87, QED 0.8
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3c[nH]c4ccccc34)C=C2C1=O
InChIKey: HBGXXUQPFUUGMO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.54, ALogP 3.54, HBA 7, HBD 1, PSA 105.77, QED 0.45
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1
InChIKey: ZXRJVGGQCLOWOP-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 412.56, ALogP 2.89, HBA 5, HBD 2, PSA 68.44, QED 0.59
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1
InChIKey: XIFJZJPMHNUGRA-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 152.15, ALogP 1.64, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1
InChIKey: MJAHSTXRORPHPU-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 317.45, ALogP 3.7, HBA 3, HBD 0, PSA 47.03, QED 0.86
Compound (SMILES): CN(C)CC1CSCCC1(O)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: HRXLXVPKEJCATR-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.39, ALogP 3.21, HBA 3, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): COc1ccc(C2C3=C(O)CC(c4ccco4)CC3=NC(C)=C2C(=O)OCC2CCCO2)cc1O
InChIKey: GUDATJHIDFAUGI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 479.53, ALogP 4.92, HBA 8, HBD 2, PSA 110.72, QED 0.57
Compound (SMILES): CCN(CC)CCN(C)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-]
InChIKey: HBENUUNTQSRYDY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.48, ALogP 2.83, HBA 6, HBD 0, PSA 87, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: MPSACFRVJIVJHM-IOYWDZNNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.58, ALogP 2.37, HBA 4, HBD 3, PSA 104.53, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1)N1CCCC1
InChIKey: AMEPHZDOIFSCLH-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 416.52, ALogP 1, HBA 6, HBD 0, PSA 93.22, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccc(C)cc4)CC3)CC2)c(OC)c1OC
InChIKey: ZBUFFWHKOXVJHW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 559.73, ALogP 3.45, HBA 7, HBD 1, PSA 97.41, QED 0.48
Compound (SMILES): CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c2ccccc2c1=O
InChIKey: YJQKDIXXUOOAHS-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 466.52, ALogP 3.3, HBA 7, HBD 2, PSA 123.3, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: UDYVTZGVPDLZRF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.35, ALogP 1.98, HBA 6, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(OC2CCCCC2O)c([N+](=O)[O-])c1
InChIKey: RKRBDQIFEWKMCC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.25, ALogP 2.09, HBA 8, HBD 1, PSA 158.88, QED 0.64
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1OC
InChIKey: JYVPRLWQOOQNIU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 547.64, ALogP 4.38, HBA 8, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C(=O)O)cc1OC
InChIKey: GJXWHQHOTKSPIH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.2, ALogP 4.35, HBA 4, HBD 3, PSA 96.89, QED 0.71
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCn2ccnc2)c2ccccc21
InChIKey: FUBRYBNWMOYEGX-KQWNVCNZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.59, ALogP 3.85, HBA 7, HBD 2, PSA 99.41, QED 0.24
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccnc1Sc1ccccc1
InChIKey: MZWYQYHAJVQAOC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.91, ALogP 5.62, HBA 4, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): CN(C)CCCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: GMYHPOJJZKQCEG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.19, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)cc1OC
InChIKey: VFKLHAZRRBMWCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 547.63, ALogP 4.59, HBA 8, HBD 2, PSA 100.05, QED 0.28
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3C3C=CC=NN32)cc1
InChIKey: KCQZKVWIZXQNGT-GEIYVISESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.46, ALogP 2.22, HBA 8, HBD 0, PSA 105.58, QED 0.29
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c1=O
InChIKey: RTVHOYPPACBWQV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.42, ALogP 0.61, HBA 7, HBD 0, PSA 84.62, QED 0.71
Compound (SMILES): CN(C(=O)c1cccnc1)c1nnc(-c2ccccn2)s1
InChIKey: KLGVXHZSCSFOKP-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 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): C=CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: CWCQLRKLHWMBPC-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.38, ALogP 3.82, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): CCOC(=O)Cn1c(=O)n(CC2CCCO2)c2nc(-c3ccc(OC)cc3OC)nc(C(N)=O)c21
InChIKey: UVCQSOGYIDVYER-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.5, ALogP 1.12, HBA 11, HBD 1, PSA 149.79, QED 0.44
Compound (SMILES): Cc1ccc(C(O)c2nc3ccccc3n2C)cc1
InChIKey: OHHQXAUKGJPQPL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.32, ALogP 2.96, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)Nc1nncs1
InChIKey: YXNCZMRLZBQWNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.3, ALogP 2.11, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc2ccccc12
InChIKey: LPCGITYWEFRRFS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.29, ALogP 3.64, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)NC2CCN(C(C)C)CC2)c(OC)c1
InChIKey: TTXQHCXQGGQORS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.42, ALogP 2.7, HBA 4, HBD 2, PSA 62.83, QED 0.88
Compound (SMILES): Cn1c(CSc2nnc(SCc3ccccc3)s2)nc2ccccc21
InChIKey: FUXJIOCTKAJORD-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 384.56, ALogP 5.01, HBA 7, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(n3nnc4ccccc43)CC2)cc1
InChIKey: DJGCILYPHKKKBY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.44, ALogP 3.7, HBA 5, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)Nc3ccc(C)c(C)c3)nc3cccnc32)cc1
InChIKey: NPXJYHJKWOYMKB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.51, ALogP 4.68, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)cc1
InChIKey: CDEJXYRFIPKNNK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.5, ALogP 5.14, HBA 5, HBD 1, PSA 93.45, QED 0.33
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)c1C
InChIKey: SRNMWYNCFIOFAF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 510.66, ALogP 2.62, HBA 5, HBD 1, PSA 90.03, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C(C)(C)C)C2=O)cc1
InChIKey: NWTDTZKLVXAJLE-FOWTUZBSSA-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 351.41, ALogP 3.22, HBA 4, HBD 1, PSA 71.41, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1
InChIKey: MNKQFXCRCVDKAU-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 442.54, ALogP 3.51, HBA 6, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): CC(c1ccccc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1
InChIKey: HSHHUPVIPDHLEG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.54, ALogP 4.86, HBA 3, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: WYJHFQAMKUBJST-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.42, ALogP 3.89, HBA 2, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccc(F)cc3)nnc12
InChIKey: ZEDIQHYDPOFAJZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.42, ALogP 2.03, HBA 7, HBD 1, PSA 81.29, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)c(O)c1
InChIKey: JRYTWUAJLRWIPV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.44, ALogP 4.64, HBA 4, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): COc1cccc(N(C(C)=O)C2=NCCCS2)c1
InChIKey: AOAUVMBBVWKSKR-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 264.35, ALogP 2.54, HBA 4, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)n2)cc1OC
InChIKey: NFOCYIBLHYMXLN-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 484.58, ALogP 2.51, HBA 9, HBD 1, PSA 111.47, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1
InChIKey: WXNJXNKOBHMDCC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.48, ALogP 3.43, HBA 4, HBD 3, PSA 104.37, QED 0.73
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc(=O)c2ccccc2o1
InChIKey: KPOZEYGBODQCCY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.44, ALogP 5.03, HBA 6, HBD 2, PSA 92.43, QED 0.4
Compound (SMILES): CCOc1ccc(N2CC(C(=O)OC)CC2=O)cc1
InChIKey: VFPYPZLTMMQZET-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.29, ALogP 1.61, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: DXSZRFFITZWGEN-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 414.31, ALogP 3.82, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NC2CCCC2)cc1
InChIKey: DQNYPQRUQDXZRA-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 407.54, ALogP 4.9, HBA 4, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCC(F)(F)F
InChIKey: NBPKIUSZHIRCGF-AATRIKPKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.23, ALogP 1.83, HBA 5, HBD 1, PSA 98.54, QED 0.37
Compound (SMILES): Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: IERHLVCPSMICTF-IHBLQFBFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): Cc1ccc(C2CC(c3cccc(Br)c3)Nc3nnnn32)cc1
InChIKey: YOMGINJWFUSWSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.25, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): CCOC(=O)CN1NC2(CCCCCCC2)N=C1S
InChIKey: BLYPALQJNUSXFL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.41, ALogP 2.1, HBA 5, HBD 2, PSA 53.93, QED 0.62
Compound (SMILES): O=C([O-])/C=C/C(O)c1ccc(Cl)cc1.[Na+]
InChIKey: FOMSNJCIQOFNOT-IPZCTEOASA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.63, ALogP 2.01, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): CC(C)COC(=O)n1c(SCC(N)=O)nc2ccccc21
InChIKey: XZOFFIYXASCDRT-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 307.38, ALogP 2.25, HBA 6, HBD 1, PSA 87.21, QED 0.86
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: MOQFBZUWTRBALG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.82, ALogP 3.34, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1c[nH]c2ccccc12
InChIKey: ZFRKQXVRDFCRJG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 131.18, ALogP 2.48, HBA 0, HBD 1, PSA 15.79, QED 0.56