lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CC1CC1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O
InChIKey: DSLJNEXJIOPEGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.52, ALogP 3.69, HBA 6, HBD 0, PSA 93.22, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: FLISPZKWFXOOAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 301.33, ALogP 3.1, HBA 5, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)no2)c1
InChIKey: FXBISMLJWSAZKK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCOC(C)C)s1
InChIKey: VEVULQDBTQDSGO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.64, ALogP 3.7, HBA 8, HBD 1, PSA 102.43, QED 0.51
Compound (SMILES): COc1ccc(CNc2ncncc2-c2c(C)noc2C)c(OC)c1
InChIKey: BCBXEOYLBJJSRR-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 3.38, HBA 7, HBD 1, PSA 82.3, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1
InChIKey: GIHUCAPQWXNWNY-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 489.62, ALogP 2.85, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CCOCc1nnc(NC(=O)CSCc2ccccc2)s1
InChIKey: OWDPQAYRQRHBNU-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 323.44, ALogP 2.95, HBA 6, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): CCOc1ccccc1C(=O)NCC(=O)O
InChIKey: OOWLKCOFLNMDFW-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 223.23, ALogP 0.9, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): Cc1nn(CC(O)c2ccccc2)c(C)c1Br
InChIKey: DPYFTYOPWZKDGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.18, ALogP 3, HBA 3, HBD 1, PSA 38.05, QED 0.94
Compound (SMILES): CCCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1C(C)C
InChIKey: DGFDVLQQLYWTSK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.53, ALogP 4.41, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cnc(N3CCOCC3)s2)CC1
InChIKey: KZNZHQIXNMMFMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.59, ALogP 3.37, HBA 7, HBD 0, PSA 54.9, QED 0.63
Compound (SMILES): COc1ccc(C2=NN(C(S)=Nc3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: PCWLUMZRHWTYSZ-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 387.51, ALogP 5.46, HBA 3, HBD 1, PSA 37.19, QED 0.37
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1
InChIKey: JSMIVPHTYGQDHI-DHZHZOJOSA-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 297.33, ALogP 4.07, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(C)Cn1c(S)nnc1Cc1ccccc1
InChIKey: YHRSLOHHPAQMRY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.37, ALogP 2.81, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(C)cc(C)n2)c(OC)c1
InChIKey: YQNBMNMQJZQFBS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.33, ALogP 2.75, HBA 5, HBD 2, PSA 85.37, QED 0.91
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(SCc3ccccc3F)nc3cccnc32)cc1Cl
InChIKey: DSCWPIDPFGBYRS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.96, ALogP 5.17, HBA 7, HBD 1, PSA 78.27, QED 0.35
Compound (SMILES): Oc1c(-c2ncc(C(F)(F)F)cc2Cl)cnc2c(F)ccc(F)c12
InChIKey: BJBXJUMCCZGGEJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.67, ALogP 4.95, HBA 3, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2c3ccccc3CC2C)CC1
InChIKey: MTVMGIDIFJVXCI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.56, ALogP 2.99, HBA 6, HBD 0, PSA 92.83, QED 0.59
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: GXPXAFBXWSEEDA-BKDIOZMSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 959.17, ALogP 0.96, HBA 21, HBD 5, PSA 279.41, QED 0.04
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(OC)c1
InChIKey: WMRZCRRGWQURAJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.45, ALogP 4.65, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): O=C(COc1ccc(F)cc1Br)N1CCN(c2ncccn2)CC1
InChIKey: QVXALZGRGINVGC-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 395.23, ALogP 2.11, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIKey: OVICOFTXTQNVEN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.44, ALogP 2.32, HBA 7, HBD 1, PSA 90.64, QED 0.73
Compound (SMILES): COc1cccc(-n2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)Nc3ccccc3)c2=O)c1
InChIKey: ZZZKQANZAVBMRR-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.47, ALogP 2.82, HBA 8, HBD 1, PSA 100.79, QED 0.45
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1cc(Br)ccc1Br
InChIKey: ZJFGGBFKQYLLGY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425.06, ALogP 2.86, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: TXLPUBSTTXHQRR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.94, ALogP 2.43, HBA 5, HBD 1, PSA 74.65, QED 0.64
Compound (SMILES): O=C(CSCc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: SSNOVBWYQARBSX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.9, ALogP 4.06, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)c1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1
InChIKey: RNEKLAKLZAYZOO-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 342.46, ALogP 3.96, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCCc1cc(O)nc(Nc2ccc(N3CCCCC3)cc2)n1
InChIKey: NYCMAIRZZXUNCT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.42, ALogP 3.87, HBA 5, HBD 2, PSA 61.28, QED 0.88
Compound (SMILES): O=S(=O)(NCC(O)COCc1ccco1)c1cccs1
InChIKey: JGYNBZUWTGQZNY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 1.2, HBA 6, HBD 2, PSA 88.77, QED 0.76
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)N1CCC(C)CC1
InChIKey: KSKDMRCVMVAMNI-LBPRGKRZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 270.37, ALogP 2.02, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(-c2ccccc2)n1
InChIKey: IZWHYEMNPSFPAC-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 454.55, ALogP 2.77, HBA 6, HBD 1, PSA 93.53, QED 0.59
Compound (SMILES): Cc1nccn1CC(O)COC1CCCCC1
InChIKey: XDCMYKKSQPXGOY-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 238.33, ALogP 1.9, HBA 4, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-]
InChIKey: VGLOXRFNLDGQEL-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 405.43, ALogP 2.18, HBA 6, HBD 1, PSA 118.85, QED 0.6
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1OC
InChIKey: GIXMXPALESTLRG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.5, ALogP 3.5, HBA 6, HBD 1, PSA 90.66, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NCC(O)CNc2ccccc2C)n1
InChIKey: IBMOFDCUMXPRAS-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 286.38, ALogP 2.29, HBA 5, HBD 3, PSA 70.07, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: COXVTLYNGOIATD-YKSAKOAQSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cc(Cl)ccc1Cl
InChIKey: VOWLXGUSZZCWIJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.28, ALogP 2.05, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CC(N=C(S)NCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: UQGWXTAWOZSDBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.52, ALogP 4.81, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCCn1ccnc1
InChIKey: AMJALMUHGMYUPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.44, ALogP 3.24, HBA 6, HBD 1, PSA 86.36, QED 0.36
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)c1
InChIKey: PBKSOOSBRQGNRG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 507.43, ALogP 4.24, HBA 5, HBD 2, PSA 92.34, QED 0.45
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccccc1)CCCC2
InChIKey: MAOPIIGFJUIBSL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.32, ALogP 3.08, HBA 3, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccc2ncccc2c1)c1cc(Cl)ccc1Cl
InChIKey: PZDPRPHLUPTEOW-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.23, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)NCCCN3CCN(C)CC3)c3ccccc23)cc1Cl
InChIKey: SEALYCBSEQDAOV-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 452, ALogP 4.31, HBA 5, HBD 2, PSA 60.5, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4cccc(C)c4)nn23)cc1F
InChIKey: UPAPXEPWHHADRU-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 446.53, ALogP 3.43, HBA 7, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): CC1Cc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3)c(=O)c2S1
InChIKey: PPLFMMHOSDTEFR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.59, ALogP 3.74, HBA 6, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): O=c1cc(CO)oc(C(Nc2cccc([N+](=O)[O-])c2)c2ccccn2)c1O
InChIKey: NZSJKINXKPRJRY-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 369.33, ALogP 2.34, HBA 8, HBD 3, PSA 138.73, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1
InChIKey: LUQFVPQHEAJURV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 3.19, HBA 5, HBD 1, PSA 71.08, QED 0.9
Compound (SMILES): COCC(C)NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: JODLECZPHOAEDQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.47, ALogP 0.93, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2c(C)c(C(=O)N(C)C)sc21
InChIKey: ILZSKCBJALLFQA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.5, ALogP 4.58, HBA 7, HBD 0, PSA 84.62, QED 0.32
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1csc(-c2ccccc2)n1
InChIKey: QPRMWNWRAPNJMU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.33, ALogP 4.34, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN(C)Cc1cc(C(=O)O)cc(CN(C)C)c1O
InChIKey: YGQVYFAHDYFWHO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.31, ALogP 1.21, HBA 4, HBD 2, PSA 64.01, QED 0.82
Compound (SMILES): O=C(O)c1cccc(NC(S)=NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1
InChIKey: NXXVMIZHTPAUIK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.7, ALogP 3.8, HBA 4, HBD 4, PSA 103.93, QED 0.25
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1
InChIKey: UXCASBZLXRGQMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.53, ALogP 2.45, HBA 5, HBD 1, PSA 103.86, QED 0.69
Compound (SMILES): Cc1cccnc1NC(=O)c1cc2ccccc2oc1=O
InChIKey: FFHAWTDFEPKOFQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XTDDBVPBZIATRR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 3.07, HBA 4, HBD 1, PSA 81.47, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)cc1
InChIKey: DNELZTMFGLRZIM-QFIPXVFZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 4.2, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: AFHBLMPRYKUCQB-VHEBQXMUSA-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 475.55, ALogP 4.99, HBA 6, HBD 1, PSA 73.85, QED 0.35
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1O
InChIKey: KRVBOHJNAFQFPW-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 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): C=CCN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1nc(-c2ccccc2)cs1
InChIKey: LBVMUQAZLIJPLP-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 4841 nM (pChEMBL 5.320000171661377)
Descriptors: MW 395.44, ALogP 2.82, HBA 6, HBD 0, PSA 86.44, QED 0.27
Compound (SMILES): CC(C)(C)c1ccccc1OCC(O)CN1CCN(c2ccccn2)CC1.Cl
InChIKey: NOLYZGVKPOEVLM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.51, ALogP 2.94, HBA 5, HBD 1, PSA 48.83, QED 0.85
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccs1
InChIKey: VYMOXHRGVXEVOZ-FMIVXFBMSA-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 270.31, ALogP 2.21, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CC1CC(=O)N(CC(=O)N2CCCC2)c2ccccc2S1
InChIKey: ABUYJJVDPRLQHJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.42, ALogP 2.53, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Cl.Clc1c(OCCCn2ccnc2)ccc2ccccc12
InChIKey: ILTMASYAXPTCHC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.76, ALogP 4.16, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CC(C)(C)Nc1nc(SCc2ccccc2)nc(N2CCOCC2)n1
InChIKey: JXAPBIBCKQFNSI-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 359.5, ALogP 3.21, HBA 7, HBD 1, PSA 63.17, QED 0.82
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: FJHXMUPPFAZFRJ-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 409.32, ALogP 3.3, HBA 6, HBD 1, PSA 103.06, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: GVCZQFHLNBRSAA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.46, ALogP 2.31, HBA 6, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): COC(=O)c1ccc(C=O)cc1
InChIKey: FEIOASZZURHTHB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 164.16, ALogP 1.29, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(O)C1CSC2c3ccccc3C(=O)N12
InChIKey: IXPPKDOOVXQPGI-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 235.26, ALogP 1.34, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): COc1ccccc1CNC1CCCc2ccccc21.O=C(O)C(=O)O
InChIKey: LTBMGTNPZVWMOI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.37, ALogP 3.86, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CCN1CCN(C(=O)CSc2ccc(C)cc2)CC1
InChIKey: KFUODRYBCPAQDZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.42, ALogP 2.25, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cl.O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1cccnc1
InChIKey: IPZYGCDLJFEYQN-CALJPSDSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.37, ALogP 4.56, HBA 3, HBD 0, PSA 39.19, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)CC(N(O)c2ccccc2)C1=O
InChIKey: QMTDKVJOBKJVSL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.77, ALogP 3.18, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: HGBFBWJKJFZPAP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.86, ALogP 4.98, HBA 8, HBD 1, PSA 124.05, QED 0.34
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1F
InChIKey: AJKYFGLLAORHRC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.32, ALogP 2.63, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): C(#Cc1ccc2c(c1)COc1c3ccccc3nn1-2)c1ccccc1
InChIKey: PUKGETMWNPLXLJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 322.37, ALogP 4.32, HBA 3, HBD 0, PSA 27.05, QED 0.45
Compound (SMILES): O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc2ccccc2c1
InChIKey: QOVBQLMOHMMGJD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.37, ALogP 3.37, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1nc2ncnn2c(O)c1CCC(C)C
InChIKey: KYLXMTPKUDCFPC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.28, ALogP 1.73, HBA 5, HBD 1, PSA 63.31, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1
InChIKey: OTQOUYWUQIJRDI-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 400.45, ALogP 4.15, HBA 5, HBD 0, PSA 70.82, QED 0.71
Compound (SMILES): COc1ccc(/C(=C/c2ccc(OC(F)F)c(OC)c2)C(=O)O)cc1OC
InChIKey: QQYYMQQANNDTRE-JYRVWZFOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.34, ALogP 3.94, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): CCOc1ccc(CC(=O)C2C(=O)CCCC2=O)cc1OCC
InChIKey: RWDHRVAVLHTCSI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.37, ALogP 2.53, HBA 5, HBD 0, PSA 69.67, QED 0.72
Compound (SMILES): Cc1noc(C)c1COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XIRRSVOKESMTEJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.87, ALogP 1.81, HBA 7, HBD 1, PSA 109.94, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: FWIUXHOZPBPMPO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.58, ALogP 2.53, HBA 8, HBD 0, PSA 68.3, QED 0.4
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N3CCCC3=O)n2-c2ccccc2)c1
InChIKey: AEWXILWUDOSDTG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.48, ALogP 3.18, HBA 7, HBD 0, PSA 77.32, QED 0.58
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n1
InChIKey: ZQVJTQIHOIPZGN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.37, ALogP 2.21, HBA 6, HBD 1, PSA 110.37, QED 0.67
Compound (SMILES): COC(=O)C1=C(NC(=O)c2cccs2)CCS1
InChIKey: ZGMGNUZNELWDMC-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.35, ALogP 2, HBA 5, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)cc1
InChIKey: UGFHHENGCZARFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.5, ALogP 3.74, HBA 5, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: LBQRDZHZLQWXOJ-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 373.32, ALogP 1.97, HBA 9, HBD 1, PSA 146.94, QED 0.47
Compound (SMILES): COc1ccc(-c2noc3c2-c2nc(-c4c(F)cccc4F)sc2CC3)cc1
InChIKey: ZRNXSQVLNPYXON-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 396.42, ALogP 5.52, HBA 5, HBD 0, PSA 48.15, QED 0.46
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCCN4CCC(C)CC4)oc3nc2c1
InChIKey: BPMZLPLYUOCCKA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.48, ALogP 3.84, HBA 5, HBD 1, PSA 67.6, QED 0.66
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Br)o1
InChIKey: TWEONBLONCCVLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 273.11, ALogP 2.75, HBA 4, HBD 1, PSA 55.13, QED 0.91