lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)C[n+]3cccc(C)c3)cc2c1.[Br-]
InChIKey: YBAPKFCWIIEFOS-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.33, ALogP 2.28, HBA 4, HBD 0, PSA 60.39, QED 0.42
Compound (SMILES): Cc1cccc2nc(-c3cccnc3)c(Nc3ccccc3)n12
InChIKey: SCCPXYLFGBSIEW-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 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)cc1
InChIKey: OVAUNIAVRPZSSZ-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 385.87, ALogP 4.73, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CCCN1C(=O)c2cc(C(=O)Nc3ccccc3CC)ccc2C1O
InChIKey: ROFNMENFENOQJJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.41, ALogP 3.36, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCOCC2)n1-c1ccccc1F
InChIKey: RNQAOWWHFXLYLK-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 384.37, ALogP 2.27, HBA 7, HBD 0, PSA 90.5, QED 0.51
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)nc(NCCCN3CCCC3=O)c2c1
InChIKey: LGTBXICMNATFMA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.39, ALogP 3.69, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): CCOc1ccccc1-n1cnc(C#N)c1N
InChIKey: YEPJRSJNIWBKIY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 228.25, ALogP 1.72, HBA 5, HBD 1, PSA 76.86, QED 0.87
Compound (SMILES): Clc1ccc(-n2nnnc2CN2CCOCC2)cc1Cl
InChIKey: DXVLZRVZWXLZEZ-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 314.18, ALogP 1.8, HBA 6, HBD 0, PSA 56.07, QED 0.86
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2=CCCCC2)ccc1C
InChIKey: JOVNBBKYUGYGPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.56, ALogP 4.72, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3C)c2c1
InChIKey: LEDTYLMOSGNQRE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.4, ALogP 3.85, HBA 2, HBD 3, PSA 66.15, QED 0.67
Compound (SMILES): CCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1
InChIKey: QQYLNDYGEFTTSJ-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 288.31, ALogP 2.05, HBA 5, HBD 1, PSA 90.06, QED 0.67
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(-c3ccccc3)c(CC(=O)NN)s2)n1
InChIKey: FODGXENEXLSOCB-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 381.38, ALogP 2.86, HBA 6, HBD 2, PSA 85.83, QED 0.41
Compound (SMILES): CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12
InChIKey: LWJWOOSNRIMNJG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.53, ALogP 3.62, HBA 7, HBD 1, PSA 95.98, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)N2CCSCC2)cc1
InChIKey: ADRXJKTYKOIUFX-QPJJXVBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.45, ALogP 2.16, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=c1c2oc3nc4c(cc3c2ncn1CCCc1ccccc1)CCCC4
InChIKey: DXQJBFHFTJDPBL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.43, ALogP 4.05, HBA 5, HBD 0, PSA 60.92, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3C2(C)C)c1
InChIKey: CIHJCGSRUKDBSR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.33, ALogP 4.11, HBA 2, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(Cl)cc2)S1
InChIKey: IQHAXELCELAPMH-GHXNOFRVSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.83, ALogP 2.61, HBA 6, HBD 2, PSA 110.57, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)c2cc(O)nc3ccccc23)ccc1Cl
InChIKey: RFTHWTXVIWYWHH-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 405.86, ALogP 3.1, HBA 5, HBD 2, PSA 99.6, QED 0.69
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RTUPSKOSFSGHHZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.46, ALogP 1.88, HBA 5, HBD 2, PSA 109.57, QED 0.83
Compound (SMILES): Cn1cccc1C(=O)N1CCc2ccccc2C1
InChIKey: XKKHRIYKDTZUPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.31, ALogP 2.22, HBA 2, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: GAQAPPPQQKMQIS-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 420.45, ALogP 2.18, HBA 7, HBD 1, PSA 131.74, QED 0.54
Compound (SMILES): CSc1nccc(-c2cc(Cl)sc2Cl)n1
InChIKey: PFCAWYMDVLOWHC-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 277.2, ALogP 4.23, HBA 4, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): OCCNCC(O)Cn1ccc2ccccc21
InChIKey: GMMNWOPHKHNYNM-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 234.3, ALogP 0.58, HBA 4, HBD 3, PSA 57.42, QED 0.64
Compound (SMILES): CN1/C(=C\C(=O)CSc2nncn2C)C(C)(C)c2ccccc21
InChIKey: DKZOTYBGDFPILF-DHDCSXOGSA-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 328.44, ALogP 2.79, HBA 6, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): CCCCc1ccc(-c2ccc(C)cc2O)nc1
InChIKey: NUSNSUWWFFIXST-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 241.33, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)CSc2ncnc3ccccc23)no1
InChIKey: KDDOCAGTMUZHJD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.34, ALogP 2.66, HBA 6, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): NC(=O)C1CCN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1
InChIKey: AQUDLCMAQMYOBE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.94, ALogP 3.63, HBA 4, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC(C)C3)c2oc1=O
InChIKey: CSECEVUEOJVQDB-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 335.83, ALogP 4, HBA 4, HBD 1, PSA 53.68, QED 0.84
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: OMKWMWOQZYHYKA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.53, ALogP 4.61, HBA 6, HBD 0, PSA 81.23, QED 0.39
Compound (SMILES): COC(=O)c1cc(Br)ccc1NC(=O)Nc1ccccc1
InChIKey: GYQVAQZFEYRDCK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.18, ALogP 3.88, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccs1
InChIKey: YFLGDBKFXXZCAR-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 379.94, ALogP 4.52, HBA 4, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCC3CCCO3)o2)cc1
InChIKey: FGTRMQWTKYUPIP-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 377.46, ALogP 2.61, HBA 5, HBD 1, PSA 85.61, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)o1
InChIKey: KQWCPUUKOWZAQN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 388.41, ALogP 2.33, HBA 8, HBD 2, PSA 119.49, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1
InChIKey: XXCHTHVYNFKJHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.44, ALogP 3.89, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): N#Cc1nc(-c2ccccc2)oc1N1CCCCC1
InChIKey: OELFWDJUJHELFS-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 253.3, ALogP 3.2, HBA 4, HBD 0, PSA 53.06, QED 0.82
Compound (SMILES): C/C(=C/c1ccccc1)C(=O)N1CC(C)OC(C)C1
InChIKey: AENUGOFXOJIYDD-XFXZXTDPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.35, ALogP 2.73, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(Br)s3)cc2)n1
InChIKey: CYGWXANUBOZIOG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.3, ALogP 4.35, HBA 6, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C(C(C)=O)C(=O)O)c(Br)c(O)c(O)c12
InChIKey: UOGZZDLPFGQPGB-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 504.33, ALogP 4.35, HBA 7, HBD 3, PSA 126.06, QED 0.26
Compound (SMILES): CCOc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1
InChIKey: HSRHILSVYBDLAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.78, ALogP 1.74, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): COC(=O)c1cn(NC(=O)Cc2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: JHKZBAIFZAXPNL-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 370.79, ALogP 2.75, HBA 5, HBD 1, PSA 77.4, QED 0.72
Compound (SMILES): CCN(CC)CCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3
InChIKey: SGZHCKBOXZLVNO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.51, ALogP 3.8, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CC(Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)N1c2ccccc2CC1C
InChIKey: BWAGUYHGOJSUMU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 4.28, HBA 4, HBD 1, PSA 71.78, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(N)n(C(=O)c3ccco3)n2)cc1
InChIKey: VDQLWKSHZNCXFP-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 268.28, ALogP 2.12, HBA 6, HBD 1, PSA 86.94, QED 0.77
Compound (SMILES): Cc1ccc(OCCn2cnc3sc(C(N)=O)c(C)c3c2=O)cc1
InChIKey: NMLOHZBWSUUHHY-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 343.41, ALogP 2.25, HBA 6, HBD 1, PSA 87.21, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnc(C)c(N3CC(C)OC(C)C3)n2)cc1
InChIKey: WNUWUYIZADTROQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.77, HBA 5, HBD 0, PSA 51.14, QED 0.85
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccccc1)Cc1cccs1
InChIKey: CIBYEKLWJOVXTA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.53, ALogP 5.38, HBA 3, HBD 1, PSA 24.83, QED 0.36
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nc(C)nc4sc(C)c(C)c34)o2)cc1
InChIKey: ZWTCUFSQZCBBSP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.51, ALogP 5.27, HBA 7, HBD 0, PSA 64.7, QED 0.35
Compound (SMILES): CCOC(=O)CNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1
InChIKey: MAGMTQYKSCVBCL-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 334.33, ALogP 1.82, HBA 7, HBD 2, PSA 115.58, QED 0.74
Compound (SMILES): OCCC1CN(Cc2cccc(-c3ccco3)c2)CCN1Cc1ccsc1
InChIKey: RWTUMMZKIFWLHV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.53, ALogP 4.08, HBA 5, HBD 1, PSA 39.85, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(N2CCOCC2)c(Cl)c1)N1CCOCC1
InChIKey: VYESPHFCRJNPPT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.84, ALogP 1.2, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Nc2cnccn2)cc1C
InChIKey: VSMKZISBNNCEER-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 242.28, ALogP 2.74, HBA 3, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C(/C=C/c1c(Cl)nc2ccccn12)Nc1ccc(F)cc1
InChIKey: YNGFLKZZUFYCLN-CMDGGOBGSA-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 315.74, ALogP 3.78, HBA 3, HBD 1, PSA 46.4, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2cc(OCC3CC(c4ccc(Br)cc4)=NO3)ccc12
InChIKey: MTGXUNBUNPXYAE-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 414.26, ALogP 4.44, HBA 5, HBD 0, PSA 61.03, QED 0.59
Compound (SMILES): O=C(c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)N1CCCCC1
InChIKey: JCWHDRABHHVZJS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 352.46, ALogP 3.83, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(OC)c1
InChIKey: MBQIFBTYCLSFID-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 439.47, ALogP 2.7, HBA 8, HBD 1, PSA 104.94, QED 0.51
Compound (SMILES): COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12
InChIKey: UXBJMSCERFPFDH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 493.59, ALogP 2.24, HBA 7, HBD 2, PSA 112.46, QED 0.49
Compound (SMILES): COc1ccccc1CN1CCCCC1c1cccnc1
InChIKey: HGNPDBOLIYLQOA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.39, ALogP 3.82, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): CC1CCCC(C)N1C(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21
InChIKey: LWOMAUDUGBFCHN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.6, ALogP 4.04, HBA 4, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(CC(=O)NCCc3ccccc3)coc2c1
InChIKey: LRSDKYVUJVPCKD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.39, ALogP 3.95, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccccc1)N(c1ccc(C(=O)O)cc1)C(=O)C2
InChIKey: FKDZKZCQQNJUMB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.49, ALogP 4.86, HBA 4, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): CCSc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIKey: GZGLWBZPLFWPPE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.85, ALogP 4.78, HBA 4, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(OC)c3ccccc23)CC1
InChIKey: YESBTAXVSZLCGM-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 362.47, ALogP 4.18, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2
InChIKey: DETNLQOQRBNMBD-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 464.49, ALogP 5.3, HBA 7, HBD 1, PSA 91.81, QED 0.41
Compound (SMILES): CCc1ccc(NC(S)=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIKey: GSLTUPMFSAFFHF-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 413.53, ALogP 3.87, HBA 5, HBD 3, PSA 96.34, QED 0.32
Compound (SMILES): O=C(O)CC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2s1
InChIKey: BDTWMPJAUNNKOC-PKNBQFBNSA-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 388.83, ALogP 5.26, HBA 5, HBD 1, PSA 93.33, QED 0.46
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1
InChIKey: QURJSJMDOQGACP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.58, ALogP 4.34, HBA 9, HBD 1, PSA 89.19, QED 0.43
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)OCCO2
InChIKey: IJFLJFUZPROQNZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 374.26, ALogP 3.52, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Clc1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1
InChIKey: XYCOPXQUSIVJLY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.82, ALogP 5.35, HBA 4, HBD 0, PSA 28.74, QED 0.65
Compound (SMILES): NC(=O)C1CCCN(Cc2ccc(Cl)cc2)C1
InChIKey: UENKUMZAMCXZRE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 252.75, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): O=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: UHLPQMBGBPAJFX-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 275.35, ALogP 1.23, HBA 4, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): CCCCSc1nc(C)c(CC(=O)OC)c(O)n1
InChIKey: YUZSIZRJPQSCAD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.35, ALogP 2.1, HBA 6, HBD 1, PSA 72.31, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCOCC1
InChIKey: JEDYKBIVYSSWOB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.38, ALogP 2.5, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(OC)c1
InChIKey: FBNLVOUVLZBULW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.57, ALogP 2.91, HBA 5, HBD 1, PSA 71.11, QED 0.57
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl
InChIKey: HGAJOOBAVPXOHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.93, ALogP 2.97, HBA 6, HBD 0, PSA 68.31, QED 0.69
Compound (SMILES): O=C(NCCC(=O)N1CCc2ccccc21)c1ccccc1Cl
InChIKey: WKIXGDLQQPTOOL-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 328.8, ALogP 3.05, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1ccc(/C=C2\N=C(C)OC2=O)cc1OC
InChIKey: ABAKBSGPUNJZIZ-POHAHGRESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.25, ALogP 2.02, HBA 5, HBD 0, PSA 57.12, QED 0.61
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C1CCCC1
InChIKey: UXDXQXWYDLKKNC-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 377.45, ALogP 3.34, HBA 6, HBD 1, PSA 96.47, QED 0.74
Compound (SMILES): COCCNc1nc(S)nc2cc(OC)c(OC)cc12
InChIKey: XMVIBURZSLZRNO-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 295.36, ALogP 1.99, HBA 7, HBD 2, PSA 65.5, QED 0.48
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nsnc2c1
InChIKey: GSCBKQRAURNVKC-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 344.42, ALogP 2.91, HBA 6, HBD 2, PSA 68.3, QED 0.71
Compound (SMILES): CCc1ccc(NC2=NC(=O)CC(C(=O)NC3CCCCC3)N2)cc1
InChIKey: IUMPHTHJUKSOSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.44, ALogP 2.35, HBA 4, HBD 3, PSA 82.59, QED 0.78
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(S)=Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: INWTXPABRGYZFG-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 425.58, ALogP 1.06, HBA 5, HBD 3, PSA 122.09, QED 0.38
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(NCCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: SDELGVUQATWUIA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.51, ALogP 1.83, HBA 8, HBD 3, PSA 114.17, QED 0.36
Compound (SMILES): CON(C)S(=O)(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)C1CCCN21
InChIKey: AHHSYZLPEOQGEM-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 415.52, ALogP 2.69, HBA 5, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): Cc1ccc(CN(Cc2cccnc2)C(S)=Nc2cccc(Cl)c2C)cc1
InChIKey: SFOXSUVVSTUULR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.96, ALogP 5.97, HBA 2, HBD 1, PSA 28.49, QED 0.33
Compound (SMILES): CCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl
InChIKey: AVUWPLVUIQKQKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.47, ALogP 2.81, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): O=C(NC(=S)Nc1ccc2[nH]cnc2c1)c1ccccc1
InChIKey: OVJFWSWCPYXZPX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.36, ALogP 2.69, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccs3)on2)no1
InChIKey: WSWYLAJQAYBOEF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.29, ALogP 2.95, HBA 6, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): S=C(NCc1ccncc1)Nc1ccc(Cl)cc1
InChIKey: CHVHGDZRWAXGSS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.78, ALogP 3.22, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Cc1ccc(N2CC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1
InChIKey: MSKASEVFKLQJQT-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 381.43, ALogP 1.93, HBA 4, HBD 0, PSA 74.07, QED 0.81
Compound (SMILES): O=C(OCc1cc2ccccc2nc1O)c1ccccc1
InChIKey: VDJLLPPBHUVUQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.3, ALogP 3.3, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): COC(=O)c1sc(N2CCN(c3ccc(Cl)cc3)CC2)nc1N
InChIKey: KAYAJDTZYMKHKJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.85, ALogP 2.49, HBA 7, HBD 1, PSA 71.69, QED 0.86
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(Sc1nnc2ccccn12)c1ccccc1
InChIKey: GEVDDXSPLOTTKQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.5, ALogP 4.52, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): CC(CCc1ccccc1)C(=O)NO
InChIKey: SUNMLPVOEXPESO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 193.25, ALogP 1.76, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cncc(Br)c3)CC2)c1
InChIKey: XAHCSVCOUZNIFT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.35, ALogP 2.61, HBA 4, HBD 0, PSA 70.58, QED 0.74
Compound (SMILES): CC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIKey: ADPPBIMJWRJFOW-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 513.66, ALogP 6.2, HBA 4, HBD 2, PSA 82.27, QED 0.28
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccccc2NC(=O)CCC(=O)O)c1
InChIKey: GAENVXFWJWAXSX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.38, ALogP 3.36, HBA 3, HBD 3, PSA 95.5, QED 0.75