lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN(C)c2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: KOBSMOHGGZVOGI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.47, ALogP 5, HBA 5, HBD 0, PSA 38.25, QED 0.5
Compound (SMILES): CC(c1ccccc1)N1CCC(CN=C(S)Nc2cccc(Cl)c2)C1
InChIKey: UEAXCDRBRBTKKU-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 373.95, ALogP 5.12, HBA 2, HBD 2, PSA 27.63, QED 0.43
Compound (SMILES): COc1ccccc1Cn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: GOYBBZDKYDGEBH-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.39, ALogP 4.3, HBA 6, HBD 0, PSA 65.97, QED 0.48
Compound (SMILES): COC(=O)/C(C#N)=C1/C=Cc2ccccc2N1C
InChIKey: XKFWFKGSSUJGEB-QBFSEMIESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 240.26, ALogP 2.1, HBA 4, HBD 0, PSA 53.33, QED 0.43
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: OWNVKWBEKJEECS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.42, ALogP 2.72, HBA 7, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIKey: JEITXJUBDOIWJN-XYOKQWHBSA-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 288.3, ALogP 2.35, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1c(NC2(c3nnnn3-c3ccc(Br)cc3)CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: MNOFTEAFSDBHNP-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.42, ALogP 4.49, HBA 8, HBD 1, PSA 82.56, QED 0.43
Compound (SMILES): CCN(CC)C(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: BJFNBZPVDYTFMM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.36, ALogP 1.25, HBA 6, HBD 0, PSA 93.37, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)nc2cc(C(N)=O)nn12
InChIKey: SYUGUZAQRKHQMF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.27, ALogP 1.94, HBA 4, HBD 1, PSA 73.28, QED 0.77
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2\C=CC(=O)O2)o1
InChIKey: YPRVALXGAJYVIY-ZRDIBKRKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.67, QED 0.8
Compound (SMILES): CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: HPPYIDUIGBJQDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.38, ALogP 5.23, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): c1ccc(CN2CCCC3(CCCN(Cc4nc(COc5ccccc5)no4)C3)C2)cc1
InChIKey: YEWFSVPHLHRDLG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.57, ALogP 4.53, HBA 6, HBD 0, PSA 54.63, QED 0.55
Compound (SMILES): COc1ccc(Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O)cc1
InChIKey: XFJLTAHVTHNIFQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.37, ALogP 3.96, HBA 6, HBD 0, PSA 78.21, QED 0.69
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)oc(C)c32)cc1
InChIKey: USSZMXRIRGKQLU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.46, ALogP 4.35, HBA 6, HBD 1, PSA 89.25, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: NUNOQWFQZCHJDF-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 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: USZCXVACDLGCQB-QPJJXVBHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.27, ALogP 3.51, HBA 3, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): CN1C(=O)c2cccc(NC(=O)Cc3ccccc3)c2C1=O
InChIKey: SQCRBNVECPVSPA-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 294.31, ALogP 2.09, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(=O)N1c2ccc(Cl)cc2C2C=CCC2C1c1cccc2ccccc12
InChIKey: MGIXZCJBXIHKQQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.88, ALogP 6.26, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1C(=O)C(Cc2ccc(OCc3ccccc3)cc2)C(=O)N(C)C1=O
InChIKey: UDXLTMNMBPDYLW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 2.47, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: HJMLXZPYMULMOH-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 440.46, ALogP 4.81, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCCCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21
InChIKey: OKKZUQKFGNASOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.38, ALogP 3.6, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): Cc1cc(/C=C(/C#N)c2cccc(Cl)c2)c(C)n1C
InChIKey: HAEYRZUDYKJQAA-NVNXTCNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.76, ALogP 4.36, HBA 2, HBD 0, PSA 28.72, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)Cn2cccc2)c1
InChIKey: JVZUOIRJSLMIMT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.29, ALogP 1.81, HBA 3, HBD 1, PSA 43.26, QED 0.87
Compound (SMILES): COc1ccc(OCC(O)CN(C)C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: AUQGJAHXSLRFBC-IZZDOVSWSA-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 386.4, ALogP 2.51, HBA 6, HBD 1, PSA 102.14, QED 0.4
Compound (SMILES): c1ccc(-n2cnnc2SCc2cn3cccnc3n2)cc1
InChIKey: LVENVUHBIDYWKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.37, ALogP 2.6, HBA 7, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1
InChIKey: OSCQPJZJPYOVPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.53, ALogP 2.75, HBA 9, HBD 2, PSA 132.28, QED 0.41
Compound (SMILES): O=C1OC(c2ccc3c(c2)OCO3)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: BRUMUGYSRIAMRC-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 442.25, ALogP 5.24, HBA 5, HBD 0, PSA 65.07, QED 0.51
Compound (SMILES): Cl.N=c1n(CCO)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: HQQMEXWJKFIRJD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 301.78, ALogP 2.62, HBA 4, HBD 2, PSA 53.94, QED 0.76
Compound (SMILES): S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccnc1
InChIKey: QJXPLSIEYSAYQS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Automated electrophysiology assay of compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2558 (Automated patch clamp assay for KCNQ2 mutant W236L cell line with 936 test compounds, and 91 are found active.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.), 2287 (Confirmatory screen assay in duplicate for 1189 compounds identified through HTS, and 804 are found active.)]
Measurement: EC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.41, ALogP 4.68, HBA 3, HBD 2, PSA 46.18, QED 0.68
Compound (SMILES): COc1ccc(C)c2sc(N3CCCC3)nc12
InChIKey: ZDHPJLYJDBVCEX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.35, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SHVPLRHXGBSPNO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.45, ALogP 2.2, HBA 7, HBD 1, PSA 89.75, QED 0.51
Compound (SMILES): C=C(C)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4
InChIKey: JJYFUZVXIZQIHN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.45, ALogP 2.8, HBA 7, HBD 0, PSA 52.19, QED 0.55
Compound (SMILES): Nc1cc(Oc2ccc(Cl)cc2Cl)nc(N)n1
InChIKey: JCKMRGRBJIGNON-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  22753 nM (pChEMBL 4.64300012588501)
Descriptors: MW 271.11, ALogP 2.74, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1
InChIKey: SXZCTIHROQZGBR-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 357.4, ALogP 1.88, HBA 5, HBD 2, PSA 108.05, QED 0.72
Compound (SMILES): COCc1cc(O)n2c(-c3ccccc3OC)nnc2n1
InChIKey: HERIVCXLGXXCBZ-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 286.29, ALogP 1.65, HBA 7, HBD 1, PSA 81.77, QED 0.79
Compound (SMILES): Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccs1
InChIKey: ARJLOLQLNXHOOC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.3, ALogP 5.14, HBA 5, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CN(C)C(S)=Nc1ccc([N+](=O)[O-])cc1
InChIKey: MNYXLPJFJPKZAQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 225.27, ALogP 2.07, HBA 3, HBD 1, PSA 58.74, QED 0.28
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCc4ccccc43)ccc12
InChIKey: IQWHAUCNZHDZMW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.47, ALogP 2.92, HBA 6, HBD 0, PSA 77.84, QED 0.57
Compound (SMILES): COC(=O)CC1=C(C(=O)OC)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1
InChIKey: UFFWLOXQXZGJHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.33, ALogP 1.21, HBA 9, HBD 1, PSA 130.1, QED 0.77
Compound (SMILES): COC(=O)c1sccc1NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: CZQWRFCCMCNYGC-HWKANZROSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.23, ALogP 4.49, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: GFRBUBCVLANUQN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.46, ALogP 2.46, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(COc3cccc(C)c3)o2)s1
InChIKey: JRANBLWALFTCTI-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 391.48, ALogP 3.1, HBA 9, HBD 1, PSA 103.03, QED 0.58
Compound (SMILES): NC1=NC2(CCCCCC2)n2c(nc3ccccc32)N1
InChIKey: UTWXPHLUMHMQCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.35, ALogP 2.78, HBA 5, HBD 2, PSA 68.23, QED 0.77
Compound (SMILES): COc1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: IQOALYXGGXPZQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.34, ALogP 3.64, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CCOP(=O)(CC)OCC
InChIKey: AATNZNJRDOVKDD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 166.16, ALogP 2.27, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIKey: RUVUMXPKZVOQMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.85, ALogP 4.16, HBA 7, HBD 1, PSA 107.07, QED 0.48
Compound (SMILES): Cc1ccccc1C1NC(S)=NC2=C1C(=O)CC(C)(C)C2
InChIKey: QZTCKOHOSODJKQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.43, ALogP 3.57, HBA 3, HBD 2, PSA 41.46, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: UAYFIJSISCJIOZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.46, ALogP 2.74, HBA 5, HBD 1, PSA 78.72, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccccc2)cc1
InChIKey: FDMOAZJYUFXHOK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 3.64, HBA 4, HBD 1, PSA 75.29, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)NCC(=O)OCc1ccccc1
InChIKey: FKEAJLRIFQDSPY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.36, ALogP 1.37, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1
InChIKey: KEGMKALXJNAYEZ-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 436.51, ALogP 3.11, HBA 6, HBD 2, PSA 86.9, QED 0.58
Compound (SMILES): Cc1ccc(NC2OC(CO)C(O)C2O)cc1[N+](=O)[O-]
InChIKey: BVNURZFNVCUFJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.27, ALogP -0.25, HBA 7, HBD 4, PSA 125.09, QED 0.44
Compound (SMILES): N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12
InChIKey: BTHBBLZEGFZFSM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.82, ALogP 3.55, HBA 7, HBD 1, PSA 106.82, QED 0.53
Compound (SMILES): CN1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CC2Cn3c(nc4ccccc43)C21
InChIKey: KIKXSUICCPMQOQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.43, ALogP 3.63, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: FEKIERSZUXSGNB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.76, ALogP 3.81, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccc1C
InChIKey: YWJHMIXTMFTOGS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.5, ALogP 2.75, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): O=C(O)CN=C(S)N(Cc1ccccc1)Cc1ccccc1F
InChIKey: JLOGSDADAQGUGE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 332.4, ALogP 3.2, HBA 2, HBD 2, PSA 52.9, QED 0.49
Compound (SMILES): O=C(NNc1cccc(Cl)n1)C(F)(F)F
InChIKey: QRAYHZDCSNKYGQ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.58, ALogP 1.74, HBA 3, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: OHSIRHBXHGGCQC-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 375.38, ALogP 4.19, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): COc1ccc(N(C(=O)c2ccc(C)cc2)S(=O)(=O)c2cccs2)cc1
InChIKey: JQKXSLGNDSOVTL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.48, ALogP 4.1, HBA 5, HBD 0, PSA 63.68, QED 0.66
Compound (SMILES): COC(=O)NC(N=C(S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: WMTNKRHKIDCBQZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.66, ALogP 3.34, HBA 5, HBD 3, PSA 105.86, QED 0.18
Compound (SMILES): COc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: VGXYTHMAYGKVNR-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 379.24, ALogP 5.06, HBA 5, HBD 0, PSA 57.38, QED 0.54
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCCN1C(=O)CSC1=O
InChIKey: JEPLLFQAJUMBQL-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 452.56, ALogP 3.65, HBA 6, HBD 2, PSA 95.16, QED 0.51
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)[n+]([O-])c1NCc1ccccc1Cl
InChIKey: KDSLDHVBQBIUJE-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 380.19, ALogP 3.33, HBA 6, HBD 1, PSA 99.93, QED 0.32
Compound (SMILES): CCOC(=O)c1ncn2c1C(=O)OC2(C)C
InChIKey: AHGHATWKVZDPSC-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 224.22, ALogP 0.92, HBA 6, HBD 0, PSA 70.42, QED 0.7
Compound (SMILES): Cc1nc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cs1
InChIKey: WAXPWQSDFZNSFV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.47, ALogP 3.79, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2cc3c(n2)CCCC3)c(C)c1
InChIKey: JMCHPNQXMYTLMV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 20510.95 nM (pChEMBL 4.690000057220459)
Descriptors: MW 297.4, ALogP 3.33, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NC3CCCCCCC3)cc12
InChIKey: GSTDCUFPVBNQTF-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.45, ALogP 3.83, HBA 4, HBD 2, PSA 96.61, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)cc(CN(Cc1cccnc1)C(=O)NCc1ccccc1)c1nnnn12
InChIKey: NOSKAMLTKOWYGA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.51, ALogP 3.89, HBA 6, HBD 1, PSA 88.31, QED 0.44
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)COc1ccc3ccccc3c1)C[S+]([O-])C2
InChIKey: JNQIJKLVYTYPGC-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 397.5, ALogP 3.57, HBA 5, HBD 1, PSA 79.21, QED 0.68
Compound (SMILES): CCN(CC)c1ncnc2ccc(Br)cc12
InChIKey: ILHXEMLHKPZGJK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.17, ALogP 3.24, HBA 3, HBD 0, PSA 29.02, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NC(=O)NCc2ccc(F)cc2)c1
InChIKey: JGMCRRFCNURZAB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.32, ALogP 3.16, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): C/C(=C1\SC(N2CCOCC2)=NC1=O)c1ccccc1
InChIKey: AYLFOHMZMYASEZ-ACCUITESSA-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 288.37, ALogP 2.38, HBA 4, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccn1)c1ccc(Cl)cc1
InChIKey: LQMBTZMAYDAQHC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.17, ALogP 3.19, HBA 3, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): CC(C)OCCCN=C(S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: AYCNGCFHDVJFRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.53, ALogP 3.54, HBA 3, HBD 3, PSA 62.72, QED 0.21
Compound (SMILES): Cl.Fc1ccc(-c2csc(Nc3ccccn3)n2)c(F)c1
InChIKey: DNLXDAPIMDRZFB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.31, ALogP 4.23, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc(C2=NOC3(CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)c(OC)c1
InChIKey: UWRFPBXTMZZZBF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.43, ALogP 3.68, HBA 6, HBD 0, PSA 77.43, QED 0.61
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(C)noc1C
InChIKey: ZZYDKMKJGBMWPD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.37, ALogP 1.87, HBA 10, HBD 1, PSA 130.95, QED 0.62
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1
InChIKey: CEYQJXQTIUPJBJ-JWGURIENSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.49, ALogP 4.43, HBA 6, HBD 0, PSA 59.72, QED 0.47
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: KFIPIVJBBIZMNX-QPJJXVBHSA-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 405.33, ALogP 4.23, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CCOc1ccc(CCNC(=O)CSc2cc(=O)n(C)c3ccc(Cl)cc23)cc1OCC
InChIKey: KWUPILBEDWDOKH-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 475.01, ALogP 4.44, HBA 6, HBD 1, PSA 69.56, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(NCc3ccco3)o2)c1
InChIKey: NERYIUYDDRORHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.3, ALogP 3.73, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIKey: PAGUYHOLNMZIHR-YBFXNURJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.31, ALogP 4.29, HBA 5, HBD 3, PSA 113.96, QED 0.43
Compound (SMILES): CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1cccc2ccccc12
InChIKey: JTVBTKHTAQNDIB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.6, ALogP 5.24, HBA 5, HBD 4, PSA 96.94, QED 0.23
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(CCC2=NCCn3cccc32)cc1
InChIKey: SBKCQHWUUXCELP-WLHGVMLRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.31, ALogP 2.92, HBA 2, HBD 0, PSA 17.29, QED 0.76
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1-n1cccc1
InChIKey: KJYSTOLIOHMMPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.4, ALogP 4.29, HBA 2, HBD 2, PSA 28.99, QED 0.71
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCCC2
InChIKey: IWGBPRQEMFHACJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.34, ALogP 1.72, HBA 3, HBD 0, PSA 57.12, QED 0.6
Compound (SMILES): CCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIKey: GHYOMXJROFJFJQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.42, ALogP 4.88, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccco2)cc1
InChIKey: QABUBCOEYRVELH-BQYQJAHWSA-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 223.23, ALogP 3.05, HBA 3, HBD 0, PSA 54, QED 0.59
Compound (SMILES): NNC(=O)c1cc2cc3ccccc3nc2s1
InChIKey: WWOQTQNCCIMQOW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.29, ALogP 2.05, HBA 4, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCN(Cc5ccccc5)CC4)ncnc3c2c1
InChIKey: VCOWTYMXDKKCRD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 357.46, ALogP 3.74, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1
InChIKey: HGLKNFCYVJQGPL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.49, ALogP 2.68, HBA 7, HBD 2, PSA 93.94, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NN=C(S)NC1CCCCC1
InChIKey: ULNFIZHMSLIIMT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.4, ALogP 2.63, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): COCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: HIGMRBBLEDYYLJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.52, ALogP 2.06, HBA 8, HBD 2, PSA 110.71, QED 0.39