lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(O)cc1
InChIKey: AOYYRVUKXIYNEL-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.79, ALogP 2.75, HBA 4, HBD 2, PSA 78.76, QED 0.67
Compound (SMILES): CCN(CC)C(=O)C(=O)N/N=C/c1cccc(Br)c1
InChIKey: SNGMNPDYWNTRFP-OQLLNIDSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.19, ALogP 1.77, HBA 3, HBD 1, PSA 61.77, QED 0.52
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: DVHHQISQYSMZSV-ZVHZXABRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.86, ALogP 4.36, HBA 4, HBD 2, PSA 79.79, QED 0.47
Compound (SMILES): Oc1ccc(/N=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2s1
InChIKey: PVZCVHBQXAGIBJ-CGIFWJFOSA-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 435.35, ALogP 6.85, HBA 4, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc2ccccc2c1
InChIKey: ZLUFDXOOLVYUBO-GZTJUZNOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.39, ALogP 3.05, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(F)cc1F
InChIKey: DLGDBRNRJKRPIO-DJKKODMXSA-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 285.3, ALogP 4.2, HBA 2, HBD 2, PSA 40.18, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2C1c1ccc(OC)cc1
InChIKey: RQIAIJPJAMXWNM-UVTDQMKNSA-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.46, ALogP 0.93, HBA 9, HBD 0, PSA 96.19, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)[nH]n1
InChIKey: SVKUNVZAXRPXJN-LSHDLFTRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): COc1ccc(/C=c2\sc3nc(=O)c(C)nn3c2=O)c(OC)c1
InChIKey: HZXMJDIKLORSDU-SDQBBNPISA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  22060 nM (pChEMBL 4.656000137329102)
Descriptors: MW 331.35, ALogP 0.38, HBA 8, HBD 0, PSA 82.79, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cccc(F)c1
InChIKey: MJSMRKKPXLTIIJ-CXUHLZMHSA-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 243.24, ALogP 1.98, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1n[nH]c(-c2cccs2)n1
InChIKey: VIOIVJPINRNUSY-BQYQJAHWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.39, ALogP 1.95, HBA 7, HBD 2, PSA 108.45, QED 0.5
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C1/SCC(=O)N1Cc1ccccc1
InChIKey: HRUGVYNTOPNIGL-XUTLUUPISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.45, ALogP 2.24, HBA 6, HBD 1, PSA 80.23, QED 0.74
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: JBLZZOWNBREDHK-VXLYETTFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.75, ALogP 3.59, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1
InChIKey: OCHGSVJYUVXWDJ-XNTDXEJSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.25, ALogP 2.71, HBA 4, HBD 1, PSA 58.89, QED 0.3
Compound (SMILES): CC(/C=N\NC(=O)c1ccc(C)nc1)=C\c1ccccc1
InChIKey: OTQMLBATXFZDDG-UUACLZHGSA-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 279.34, ALogP 3.21, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): CC(/C=C/c1ccc(O)cc1)=N/O
InChIKey: AOIRAUWUJSIHDZ-HKBOBWAKSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 177.2, ALogP 2.26, HBA 3, HBD 2, PSA 52.82, QED 0.41
Compound (SMILES): CCCCNC(=O)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: VGQOAHGMEZEEIQ-HYARGMPZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.42, ALogP 2.63, HBA 4, HBD 2, PSA 79.79, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2-c2ccccc2)cc1
InChIKey: YUNQECUREPHDKN-MTDXEUNCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 5.6, HBA 5, HBD 1, PSA 93.83, QED 0.21
Compound (SMILES): C/C(=N\NC(=O)OC(C)(C)C)c1ccccc1Br
InChIKey: FZFFVMRPYYKQTI-OQLLNIDSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.2, ALogP 3.7, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): Fc1ccc(COc2ccc(Cl)cc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: VKZGCOQCOJRJOD-LQKURTRISA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 495.99, ALogP 4.89, HBA 8, HBD 1, PSA 78.77, QED 0.35
Compound (SMILES): COC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1
InChIKey: ORTVTTPCILAKGW-LFIBNONCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.29, ALogP 3.17, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1
InChIKey: ZNZWQOCKQAPVBZ-MFKUBSTISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.53, ALogP 4.66, HBA 5, HBD 1, PSA 59.92, QED 0.38
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/C=C/c1ccco1
InChIKey: UIJKQFNYUUOXOV-FBOXBXQOSA-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 319.36, ALogP 3.66, HBA 4, HBD 2, PSA 66.63, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: PQVWNWPBZPBNER-FSJBWODESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.29, ALogP 2.98, HBA 6, HBD 2, PSA 101.27, QED 0.47
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nc(-c3ccccc3)nn2C1c1ccc(C)o1
InChIKey: QNERVYYPLRJEBR-OBGWFSINSA-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 350.38, ALogP 3.96, HBA 7, HBD 1, PSA 85.67, QED 0.72
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12
InChIKey: QEDQUUKYOIARRJ-QGOAFFKASA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.29, ALogP 4.15, HBA 6, HBD 1, PSA 106.07, QED 0.36
Compound (SMILES): COc1cc(/N=C/C2=C(O)c3ccccc3C2=O)cc(OC)c1
InChIKey: JYZYKFMFHHMWPA-VXLYETTFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.32, ALogP 3.57, HBA 5, HBD 1, PSA 68.12, QED 0.88
Compound (SMILES): Oc1cc(Br)ccc1/C=N/c1ccc(N2CCCCC2)cc1
InChIKey: USJAQHQDLYPMHB-DEDYPNTBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1249.3 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.27, ALogP 4.9, HBA 3, HBD 1, PSA 35.83, QED 0.79
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIKey: WPIHUDXRPYSPNS-AFUMVMLFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.84, ALogP 4.71, HBA 4, HBD 1, PSA 67.24, QED 0.41
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccoc2C)c1
InChIKey: IBGKHWDQUUAZCD-OQLLNIDSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 2.36, HBA 4, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: ZKMUWPRVAPTPJZ-CIAFOILYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.37, ALogP 3.08, HBA 5, HBD 2, PSA 80.15, QED 0.53
Compound (SMILES): CC/N=C1\SC(C(=O)NCCc2ccccc2)CC(=O)N1CC
InChIKey: RKLCRMMECYBUFL-ZCXUNETKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.46, ALogP 2.08, HBA 4, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: FRJRBJBDBBYDHS-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.46, ALogP 2.42, HBA 8, HBD 3, PSA 126.72, QED 0.25
Compound (SMILES): C/C(=N\NC(=O)c1cc[nH]n1)c1cn(C)nc1C
InChIKey: SGUSESXGPKQIMC-NTUHNPAUSA-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 246.27, ALogP 0.61, HBA 5, HBD 2, PSA 87.96, QED 0.61
Compound (SMILES): COc1ccc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1
InChIKey: BBDIGXVOROOTTB-LTGZKZEYSA-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 410.5, ALogP 4.65, HBA 5, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccc(F)cc1F
InChIKey: LHJJKHZYZRLOBV-YLKCYHHESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 515.73, ALogP 5.25, HBA 6, HBD 2, PSA 98.83, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: GNTSXXRUBIWCAK-DJKKODMXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.33, ALogP 2.48, HBA 7, HBD 2, PSA 131.74, QED 0.4
Compound (SMILES): Cc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1
InChIKey: GUXRQFHISNGRJE-JXMROGBWSA-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 248.31, ALogP 0.66, HBA 5, HBD 0, PSA 47.5, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C(=O)N/N=C/c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: WZNPQWADGQZJOU-KEBDBYFISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 417.26, ALogP 2.41, HBA 6, HBD 1, PSA 77.62, QED 0.52
Compound (SMILES): Cc1cc(/N=C/c2cc(Cl)ccc2O)no1
InChIKey: UOBWJNQHWHRQTA-AWNIVKPZSA-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 236.66, ALogP 3.09, HBA 4, HBD 1, PSA 58.62, QED 0.82
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1C#N
InChIKey: HUCFXZMNSIBIJU-OPEKNORGSA-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 463.45, ALogP 3.41, HBA 9, HBD 1, PSA 152.88, QED 0.29
Compound (SMILES): Cc1ccc(C2=[N+]([O-])C3(CCCCC/C3=N\NC(N)=S)N(O)C2(C)C)o1
InChIKey: IGPKJMOXRGXDKB-CPNJWEJPSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.49, ALogP 2.22, HBA 6, HBD 3, PSA 113.09, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\CCCc3ccccc32)c(C)c1
InChIKey: RGJVYZKGRIOBST-CZIZESTLSA-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 292.38, ALogP 3.77, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2(O)c3ccccc3C(=O)C12O
InChIKey: NOWNOJHZFOZYLG-WYMLVPIESA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 319.31, ALogP 0.67, HBA 7, HBD 3, PSA 108.58, QED 0.56
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)CSCc1ccc(Cl)cc1
InChIKey: CVVZBMSDTLBBMR-CAOOACKPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.89, ALogP 4.09, HBA 4, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): Oc1nncc(N/N=C/c2ccccc2)c1Cl
InChIKey: ZFHRQEPULCZNBK-AWNIVKPZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 289.68 nM (pChEMBL 6.539999961853027)
Descriptors: MW 248.67, ALogP 2.28, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)C1CC12CCC2
InChIKey: JVHOFZSJXHNBCG-CXUHLZMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.74, ALogP 2.98, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(C)s2)cc1
InChIKey: YLPWHYHHZMROPQ-OQLLNIDSSA-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 337.43, ALogP 2.33, HBA 5, HBD 2, PSA 87.63, QED 0.65
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1ccccn1
InChIKey: ZFKBCSHYDCFGPK-SAPNQHFASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 3.06, HBA 5, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccc(OC)cc1
InChIKey: RYJXPKMNUKSJHU-KNTRCKAVSA-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 359.42, ALogP 3.9, HBA 6, HBD 1, PSA 77.35, QED 0.62
Compound (SMILES): COc1ccc(/C=N/N2CCN(C)CC2)cc1O
InChIKey: ZAKVRUKCNLANEM-GXDHUFHOSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.31, ALogP 0.98, HBA 5, HBD 1, PSA 48.3, QED 0.81
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(=O)N2CCCC2)ccc1O
InChIKey: IVKWEJAVRYJLQL-MHWRWJLKSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  56320 nM (pChEMBL 4.249000072479248)
Descriptors: MW 305.33, ALogP 0.86, HBA 5, HBD 2, PSA 91.23, QED 0.49
Compound (SMILES): Brc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)o1
InChIKey: GMJUORZCJSMZIR-LZYBPNLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.17, ALogP 3.34, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): Cc1c(/N=C/c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: YHYGZKJGFQLXKI-GZTJUZNOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 3.3, HBA 5, HBD 0, PSA 39.29, QED 0.68
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1
InChIKey: DFRVNZJVUMPULM-LICLKQGHSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 365.44, ALogP 1.63, HBA 6, HBD 2, PSA 103.01, QED 0.35
Compound (SMILES): CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3
InChIKey: AVOUJRWMHHYDNP-OQLLNIDSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.38, ALogP 3.4, HBA 3, HBD 0, PSA 28.49, QED 0.61
Compound (SMILES): O=C(O)CC1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O
InChIKey: TUYSAMYDJRRLGP-IJYYVMIVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.3, ALogP 3.76, HBA 5, HBD 1, PSA 82.33, QED 0.58
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(OC)ccc21
InChIKey: FEAGMRPCXHDOEJ-MRCUWXFGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.46, ALogP 2.64, HBA 8, HBD 0, PSA 88.35, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)ccc1O
InChIKey: MEMSKAPWIXHDBD-RGVLZGJSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  50170 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.36, ALogP 3.13, HBA 6, HBD 2, PSA 96.95, QED 0.54
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccc(C(=O)O)cc1
InChIKey: AVCABEZIPUDTIA-NTUHNPAUSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 244.25, ALogP 1.48, HBA 5, HBD 1, PSA 80.37, QED 0.83
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc(SC)nn2C1c1ccc(C(=O)OC)cc1
InChIKey: IUYNFMVCKINARD-DTQAZKPQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.45, ALogP 3.29, HBA 9, HBD 1, PSA 98.83, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N/n1cnnc1
InChIKey: ZAYNKEIXRGPTGM-FOKLQQMPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.37, ALogP 3.59, HBA 7, HBD 0, PSA 70.12, QED 0.51
Compound (SMILES): COc1ccc(C2CC(=O)C=C(NCCC(C)C)C2)cc1
InChIKey: KFTCVHYTQYIZQI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.4, ALogP 3.66, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Oc1c(/C=N/Cc2ccc(F)cc2)[nH]c2ccc(Br)c(Cl)c12
InChIKey: KEKAYJQYDICWPA-DNTJNYDQSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.63, ALogP 5.05, HBA 2, HBD 2, PSA 48.38, QED 0.61
Compound (SMILES): CC(/C=N/NC(=O)c1cccs1)=C\c1ccco1
InChIKey: MKNGRJXQFNVLER-CNVSOXPZSA-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 260.32, ALogP 3.16, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): Br.CC1(C)OC(c2ccccc2)=C/C(=C/C=N/c2ccccc2)O1
InChIKey: YSDCVKYCZDRLBC-PTACMZBCSA-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 305.38, ALogP 5.1, HBA 3, HBD 0, PSA 30.82, QED 0.74
Compound (SMILES): CC1=CC(C)[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)C(C)C1
InChIKey: NCQAORGGTQHOSV-CIRPENTKSA-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 364.45, ALogP 3.55, HBA 4, HBD 2, PSA 83.01, QED 0.54
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: LBNSYPWPXUYXRZ-LQKURTRISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 573.03, ALogP 4.48, HBA 8, HBD 1, PSA 140.44, QED 0.15
Compound (SMILES): CC(=O)/N=c1/n(C)c2ccccc2n1CCOc1ccccc1
InChIKey: JEFRBBRQTQOKSK-HNENSFHCSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.37, ALogP 2.51, HBA 4, HBD 0, PSA 48.52, QED 0.74
Compound (SMILES): COc1cc(/C=N/n2nnnc2N)ccc1O
InChIKey: ZKCZMQUNGUECKE-VZUCSPMQSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 234.22, ALogP -0.15, HBA 8, HBD 2, PSA 111.44, QED 0.71
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/Nc1ccccc1
InChIKey: WRTZDHZSJUDFQQ-FRKPEAEDSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.2, ALogP 1.28, HBA 7, HBD 2, PSA 97.07, QED 0.41
Compound (SMILES): Cc1c(/C=N/NC(=O)c2sc3ccccc3c2Cl)cnn1C
InChIKey: CCBJTZUSIZXOKG-REZTVBANSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.82, ALogP 3.36, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Cc1cccc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1
InChIKey: MPRLVLNLKOWRER-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.39, ALogP 2.79, HBA 6, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIKey: SDJUOIRLMNUNEV-DYTRJAOYSA-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 354.45, ALogP 4.12, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCOc1c(Br)cc(/C=N\NC(=O)c2ccccc2)cc1OC
InChIKey: AQRZWWCZJLPAPZ-ODLFYWEKSA-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 377.24, ALogP 3.62, HBA 4, HBD 1, PSA 59.92, QED 0.62
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: BHPDLYKFKFSVRA-JFLMPSFJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.65, ALogP 4.14, HBA 6, HBD 1, PSA 88.07, QED 0.35
Compound (SMILES): CC1(C)OC(=O)C(/C=N/c2cccc(O)c2)=C(O)O1
InChIKey: BZYQCDGMTRUKJB-VGOFMYFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.25, ALogP 2.17, HBA 6, HBD 2, PSA 88.35, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C)c1)c1ccc(Br)s1
InChIKey: FNGRALDXWLETTI-WOJGMQOQSA-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 366.28, ALogP 3.77, HBA 4, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): COc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1
InChIKey: OZKPPDOMVVNNIC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.35, ALogP 2.2, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(O)c1cc(N/N=C/c2cccs2)ccc1Cl
InChIKey: IMESQPDKYTXGCS-VGOFMYFVSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.74, ALogP 3.55, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Clc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1
InChIKey: DWIMQCUOPJELQO-NGYBGAFCSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 383.66, ALogP 4.32, HBA 6, HBD 0, PSA 56.21, QED 0.63
Compound (SMILES): Nc1nnnn1/N=C/c1ccccc1OCc1ccccc1
InChIKey: IWKYJCSDMQVZEK-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.32, ALogP 1.72, HBA 7, HBD 1, PSA 91.21, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c2)cc1
InChIKey: WMMVVGUCXPCWKK-UZWMFBFFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 581.65, ALogP 5.12, HBA 8, HBD 2, PSA 123.91, QED 0.17
Compound (SMILES): COc1cccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)c1.I
InChIKey: UFNBPPSVJHFGPM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.91, ALogP 3.31, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): CNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12
InChIKey: NSRKKCRQRUUMAK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 314.39, ALogP 3.6, HBA 4, HBD 2, PSA 71.34, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(O)c(/C=N/c2ccc(C)c(C)c2)c1
InChIKey: SAAHIVCJCKTMJS-DEDYPNTBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.41, ALogP 4.61, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): O=C(CSc1cccc2cccnc12)N/N=C/c1ccc(F)cc1
InChIKey: BIOHSFDIXSBKQM-SRZZPIQSSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 339.4, ALogP 3.62, HBA 4, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): CC/N=C1\SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC
InChIKey: IYEGPQJGKMWXLX-ZCXUNETKSA-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 397.52, ALogP 2.82, HBA 7, HBD 1, PSA 88.07, QED 0.75
Compound (SMILES): CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1c[nH]c2ccccc12
InChIKey: SISIMAHJVLFCSU-BUVRLJJBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 4.58, HBA 6, HBD 2, PSA 109.34, QED 0.25
Compound (SMILES): COc1ccc(/N=C/c2c[nH]nc2O)cc1
InChIKey: YZUJFMPPQZKWNM-WUXMJOGZSA-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 217.23, ALogP 1.87, HBA 4, HBD 2, PSA 70.5, QED 0.77