lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIKey: ILWLJZXXVLKWIL-CIAFOILYSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 380.4, ALogP 2.66, HBA 5, HBD 1, PSA 104.91, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: XUTSBRXEULOVTP-BUVRLJJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.59, ALogP 4.12, HBA 7, HBD 2, PSA 105.45, QED 0.31
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccoc2C)o1
InChIKey: JXBRZSRQCRXUML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.24, ALogP 2.25, HBA 4, HBD 1, PSA 67.74, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1nc(-c2ccccc2)n2c1CCCCC2
InChIKey: MHLHHYIWGIRNJJ-HZHRSRAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.43, ALogP 3.44, HBA 5, HBD 1, PSA 72.17, QED 0.57
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccnc1)c1cccs1
InChIKey: IXGFPEYCZSFIDJ-DHRITJCHSA-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 417.49, ALogP 3.12, HBA 5, HBD 3, PSA 99.24, QED 0.32
Compound (SMILES): CS/C(=N\C#N)N1CCN(c2c(C)cccc2C)CC1
InChIKey: AXBQCFIUWNUIBP-ICFOKQHNSA-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 288.42, ALogP 2.63, HBA 4, HBD 0, PSA 42.63, QED 0.45
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: PRUFBIPFJKVQSK-XAYXJRQQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 482.4, ALogP 6.35, HBA 7, HBD 1, PSA 72.17, QED 0.15
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: PZQXQAZDYXIOEM-KGENOOAVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 1.47, HBA 7, HBD 4, PSA 108.63, QED 0.34
Compound (SMILES): C(=N/N=C/c1cccs1)\c1cccs1
InChIKey: XVTPWYOBMHEEBR-MKICQXMISA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 220.32, ALogP 3.26, HBA 4, HBD 0, PSA 24.72, QED 0.56
Compound (SMILES): COc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1
InChIKey: PGIUGRRIANVBPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.39, ALogP 3.82, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(COc1cccc([N+](=O)[O-])c1)N/N=C/c1ccco1
InChIKey: AZVWPXMZMFFXIY-RIYZIHGNSA-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 = 13914 nM (pChEMBL 4.860000133514404)
Descriptors: MW 289.25, ALogP 1.72, HBA 6, HBD 1, PSA 106.97, QED 0.49
Compound (SMILES): O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cccs1
InChIKey: APNMOOQPFHLKOS-KYEGVASXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.33, ALogP 3.09, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): C=CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cccc(OC)c21
InChIKey: PCHUXFVHFOCGPU-MRCUWXFGSA-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 382.44, ALogP 3.16, HBA 6, HBD 0, PSA 62.05, QED 0.65
Compound (SMILES): CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KILWMCDGYWJBGS-JOEZZVDMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.37, ALogP 4, HBA 4, HBD 1, PSA 84.6, QED 0.36
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C
InChIKey: LIFRIUDSHDPETL-DNTJNYDQSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 387.42, ALogP 2.54, HBA 9, HBD 1, PSA 103.01, QED 0.53
Compound (SMILES): COc1ccc(C2CC2/C(=N/O)c2ccccn2)cc1
InChIKey: OJGRNFVPEVPBEU-VLGSPTGOSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.32, ALogP 3.07, HBA 4, HBD 1, PSA 54.71, QED 0.53
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1C
InChIKey: HBCOFKCWJCOHJQ-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.44, ALogP 3.87, HBA 6, HBD 0, PSA 52.3, QED 0.52
Compound (SMILES): COc1cc(/C(C)=N/NC(=O)Cc2c(C)n[nH]c2O)ccc1O
InChIKey: POXJATRQGWSYJM-LZYBPNLTSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 34080 nM (pChEMBL 4.46999979019165)
Descriptors: MW 318.33, ALogP 1.22, HBA 6, HBD 4, PSA 119.83, QED 0.49
Compound (SMILES): Cc1nn(C)c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)c1Br
InChIKey: VUMNSPCIZORHPY-YAXRCOADSA-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 444.08, ALogP 2.75, HBA 6, HBD 1, PSA 77.74, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)c(OC)c1
InChIKey: HKQLHEJAAVCINK-BRJLIKDPSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.89, ALogP 3.13, HBA 6, HBD 3, PSA 118.12, QED 0.34
Compound (SMILES): COc1ccc(/C=C2\CCC/C(=C\C=N\N(C)C)C2=O)cc1
InChIKey: NAEHZEKETLQJLO-ODMBJOGHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.39, ALogP 3.31, HBA 4, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIKey: VWJXCHFLNCRZML-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.48, ALogP 3.78, HBA 8, HBD 1, PSA 116.37, QED 0.43
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C(\C)c2ccccc2OC(F)F)cc1
InChIKey: HCCVSDKBRBAPHI-LPYMAVHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.38, ALogP 3.77, HBA 4, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(/C=N/N2C(=O)CSC2=S)cc1
InChIKey: CJKIIIOAEXAXSJ-OVCLIPMQSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 44051 nM (pChEMBL 4.360000133514404)
Descriptors: MW 292.43, ALogP 3.18, HBA 4, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)O
InChIKey: RIHZBCVAYMVZQZ-IDUWFGFVSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 346.3, ALogP 1.91, HBA 8, HBD 2, PSA 136.18, QED 0.42
Compound (SMILES): CC/N=c1\sc(C(=O)NCCc2ccccc2)cc(=O)n1CC
InChIKey: FMOZCPFOZJAANZ-ZCXUNETKSA-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 331.44, ALogP 1.82, HBA 5, HBD 1, PSA 63.46, QED 0.88
Compound (SMILES): Nc1ccc(C(=O)N/N=C2\CCCc3c2[nH]c2ccccc32)cc1
InChIKey: OKBXIZYDVWJWGW-OQKWZONESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.38, ALogP 3.22, HBA 3, HBD 3, PSA 83.27, QED 0.5
Compound (SMILES): CCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccco3)CC2=O)CC1
InChIKey: VVOTVWPQPKEHNV-JJIBRWJFSA-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 415.53, ALogP 3.33, HBA 6, HBD 1, PSA 86.35, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)C(C)C)c1
InChIKey: OMLZJFRDGCERFL-LPYMAVHISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.84, ALogP 4.09, HBA 3, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(CC5)C4C3=O)o2)c([N+](=O)[O-])c1
InChIKey: OQQJZGLUIDSANQ-FOKLQQMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.41, ALogP 3.69, HBA 6, HBD 0, PSA 106.02, QED 0.25
Compound (SMILES): CC(=C/c1ccccc1)/C=N/n1c(C)nnc1S
InChIKey: CVGOFVLFLMTLSP-YYTLBARXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.35, ALogP 2.81, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1
InChIKey: BIISDPKVGXJLEW-ZVHZXABRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 4.2, HBA 7, HBD 1, PSA 86.22, QED 0.23
Compound (SMILES): C=C1C(=O)OC2C=C(C)CCC=C(C)CCC12
InChIKey: HRYLQFBHBWLLLL-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 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2cc(O)nc3ccccc23)c1
InChIKey: WZBQYQBUYAHOBC-VXLYETTFSA-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 337.34, ALogP 2.42, HBA 6, HBD 3, PSA 104.04, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1/N=C/c1cccc(O)c1
InChIKey: IEQCWGYFLRZMSZ-KGENOOAVSA-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 316.36, ALogP 4.4, HBA 3, HBD 2, PSA 61.69, QED 0.7
Compound (SMILES): O=C(/C=C/Nc1ccccc1C(=O)O)c1cccs1
InChIKey: NYPOZXYLTBGMGL-BQYQJAHWSA-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 273.31, ALogP 3.25, HBA 4, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC1(C)Cc2ccccc2C(/C(=N\Nc2cccc(Cl)c2)C(N)=O)=N1
InChIKey: VTVDTICTXMGUGN-JJIBRWJFSA-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 354.84, ALogP 3.42, HBA 4, HBD 2, PSA 79.84, QED 0.65
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C(\C)c3cccs3)nnn2-c2nonc2N)c1
InChIKey: ROAMDCMDKLXFDJ-SRZZPIQSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.47, ALogP 2.51, HBA 11, HBD 2, PSA 146.34, QED 0.33
Compound (SMILES): Oc1ccccc1/N=C/c1sc2ccccc2c1Cl
InChIKey: DKURWBHBLPEHHW-RQZCQDPDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.77, ALogP 5.01, HBA 3, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)OCO2
InChIKey: UZLHPXPKYRQXJV-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.21, ALogP 1.75, HBA 4, HBD 0, PSA 44.76, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C(=O)OCC)C1c1ccncc1
InChIKey: IKRONQPTJBUHJY-SSZFMOIBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 478.53, ALogP 0.73, HBA 10, HBD 1, PSA 126.4, QED 0.51
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccnc2)cc1
InChIKey: SJKWBRDNXDSFCX-UDWIEESQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.36, ALogP 1.36, HBA 5, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: KDRSGAHOYNISDK-WSDLNYQXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 26623 nM (pChEMBL 4.579999923706055)
Descriptors: MW 347.37, ALogP 3.1, HBA 4, HBD 3, PSA 90.79, QED 0.47
Compound (SMILES): CCNC(=O)O/N=C(\C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: YEEQAINIFYGZHS-VXLYETTFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.83, ALogP 4.24, HBA 5, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): COc1cccc(N/N=C/c2cccc(Br)c2O)c1
InChIKey: PMIPVTUVXOELPQ-CXUHLZMHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.17, ALogP 3.61, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): COC(=O)N/N=C/c1cccc(OCCSc2ccc(Cl)cc2)c1
InChIKey: NTYFSSHHVSXJGP-XDHOZWIPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.85, ALogP 4.2, HBA 5, HBD 1, PSA 59.92, QED 0.35
Compound (SMILES): CC1CC2=C(CC1/C=N/NC(N)=S)C(C)(C)CCC2
InChIKey: PPGJRHGXTKDCPC-RQZCQDPDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.45, ALogP 3.36, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1OC
InChIKey: FIDCXUJDBRDPRI-UNOMPAQXSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6896 nM (pChEMBL 5.159999847412109)
Descriptors: MW 495.51, ALogP 2.42, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): O=C(O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: VZEJBHQYZBEMMM-YBFXNURJSA-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 291.31, ALogP 3.99, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): CO/N=C(\Cn1ncc(N2CCCC2)c(Cl)c1=O)c1ccc(Cl)cc1
InChIKey: CGEVJIOKECMGHW-KGENOOAVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.26, ALogP 3.2, HBA 6, HBD 0, PSA 59.72, QED 0.59
Compound (SMILES): CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1
InChIKey: YFPQKOUEYQSWAO-AWQFTUOYSA-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 409.31, ALogP 2.86, HBA 5, HBD 2, PSA 67.77, QED 0.43
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C)cc1C(C)C)c1ccc(-n2ccnc2)cc1
InChIKey: IIGUMTCBYXZMRP-XIEYBQDHSA-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 390.49, ALogP 4.22, HBA 5, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): NC(=S)N/N=C/c1coc2cc(Br)ccc2c1=O
InChIKey: CALQRYXLEKULSN-LNKIKWGQSA-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 326.18, ALogP 1.72, HBA 4, HBD 2, PSA 80.62, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)c(OC)c1
InChIKey: RWJRVGOVOSJBCW-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.21, ALogP 3.23, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccco2)cc1Cn1nc(C)cc1C
InChIKey: CDIFINQQVVNSBJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.39, ALogP 2.91, HBA 6, HBD 1, PSA 81.65, QED 0.55
Compound (SMILES): O=c1/c(=C\c2ccc(O)cc2)sc2n1C(c1ccccc1)C(c1ccccc1)=NN=2
InChIKey: CTHGCMCEROPAJR-HMMYKYKNSA-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 411.49, ALogP 3.07, HBA 6, HBD 1, PSA 66.95, QED 0.56
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1c(C)[nH]c2ccccc12
InChIKey: UPDPEVZTSCRMDI-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.45, ALogP 3.42, HBA 2, HBD 2, PSA 43.42, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)Cc1cccn1C)c1ccc2ccccc2c1
InChIKey: NUMMINVRMVSPEQ-XSFVSMFZSA-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 305.38, ALogP 3.26, HBA 3, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: LYBNVDYAZKAESB-MHWRWJLKSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.4, ALogP 3.4, HBA 7, HBD 1, PSA 86.21, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIKey: XPLPPZLEYATMBG-CXUHLZMHSA-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.29, ALogP 2.07, HBA 6, HBD 2, PSA 114.06, QED 0.5
Compound (SMILES): CC(C)Oc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: KHEBKOCSOUDFRV-GZTJUZNOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.33, ALogP 3.83, HBA 5, HBD 1, PSA 76.76, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: XWHGQRSZCCNWII-AUEPDCJTSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.77, ALogP 4.97, HBA 5, HBD 2, PSA 70.4, QED 0.49
Compound (SMILES): CN(C)c1ccc(-n2cccc2/C=N/n2cnnc2)cc1
InChIKey: HSBYKHDWGSSUHB-VCHYOVAHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.34, ALogP 2.02, HBA 6, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MWVJEZIUBJUEOU-CPNJWEJPSA-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 377.38, ALogP -0.7, HBA 8, HBD 3, PSA 165.95, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N\NS(=O)(=O)c1ccccc1)OCO2
InChIKey: BUQPFHIBEGILDW-NVNXTCNLSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.32, ALogP 1.64, HBA 7, HBD 1, PSA 120.13, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(O)c1ccccc1
InChIKey: HVYAPCKANOETKX-UDWIEESQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.35, ALogP 3.04, HBA 6, HBD 2, PSA 117.97, QED 0.4
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccccc1C(=O)O
InChIKey: LBHLPIILGWKPLK-VCHYOVAHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.41, ALogP 3.32, HBA 3, HBD 3, PSA 73.72, QED 0.46
Compound (SMILES): C/C(=N/NC(=O)c1ccco1)c1ccc(Br)s1
InChIKey: OCWGGIXLERHIFS-QPEQYQDCSA-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 313.18, ALogP 3.26, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccnc1
InChIKey: UEHLSZJDQXWTDH-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)Cc1ccccc1
InChIKey: ILAPKTYPIHHURS-ZMOGYAJESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.37, ALogP 3.77, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): CC(C)COc1ccc(/C(=N/O)c2ccccc2)cc1
InChIKey: LOZKEOXUVYADAV-ISLYRVAYSA-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 269.34, ALogP 3.95, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIKey: HHJXVDBRNWOGGI-LPYMAVHISA-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 401.49, ALogP 2.5, HBA 6, HBD 2, PSA 81.18, QED 0.22
Compound (SMILES): O=C(Cn1cncn1)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: VOSSNDIFQDRPCM-UFFVCSGVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 329.36, ALogP 2.73, HBA 5, HBD 1, PSA 72.17, QED 0.36
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1
InChIKey: XTUFATGFDUMBJN-KEBDBYFISA-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 406.92, ALogP 3.51, HBA 6, HBD 1, PSA 88.12, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1cc(Br)c(Br)o1
InChIKey: LCZPELWZGAUFTQ-LZYBPNLTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.04, ALogP 3.5, HBA 3, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1
InChIKey: GURLBPOZCBFOIA-VGOFMYFVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.31, ALogP 1.02, HBA 6, HBD 3, PSA 143.48, QED 0.43
Compound (SMILES): CC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21
InChIKey: ZKPLNXNSTQLOKD-ZZEZOPTASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.37, ALogP 3.36, HBA 5, HBD 1, PSA 87.84, QED 0.4
Compound (SMILES): COc1cc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc(OC)c1OC
InChIKey: VPSIVQGONUBSKV-UFFVCSGVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.91, ALogP 4.02, HBA 8, HBD 0, PSA 62.8, QED 0.43
Compound (SMILES): COc1ccccc1/N=C/c1c(O)oc2ccccc2c1=O
InChIKey: AODXRNZAQOVFRU-VCHYOVAHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.29, ALogP 3.26, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1
InChIKey: PVHZCSHYFDXMFE-HAVVHWLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.51, ALogP 3.39, HBA 5, HBD 1, PSA 42.31, QED 0.76
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: WFJIMRAEOLALEO-WOJGMQOQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.33, ALogP 2.97, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): Fc1cccc(F)c1/C=N/Nc1ccccn1
InChIKey: MREPABCFVPWLHL-LZYBPNLTSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 233.22, ALogP 2.81, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): Cc1n[nH]cc1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: NHWMLYBXNNEKQZ-WUXMJOGZSA-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 230.23, ALogP 2.38, HBA 4, HBD 1, PSA 84.18, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: VTWKHZSMOIIMHX-XDHOZWIPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.37, ALogP 2.57, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2ccccc2Cl)c1
InChIKey: YHQPEHQBAIXYKM-ODCIPOBUSA-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 392.23, ALogP 5.33, HBA 2, HBD 2, PSA 36.42, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(N/N=C/c3c[nH]c4ccccc34)=NC2=O)cc1
InChIKey: MOIKUTJJIZOREW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.48, ALogP 3.43, HBA 5, HBD 3, PSA 98.71, QED 0.45
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)cc1OC
InChIKey: DEWWGIUNKWRKEG-LZYBPNLTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.4, ALogP 2.16, HBA 8, HBD 2, PSA 90.21, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1
InChIKey: SATRTKFVAIDFLG-FOKLQQMPSA-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 414.23, ALogP 4.42, HBA 3, HBD 2, PSA 53.49, QED 0.56
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccc(F)cc2)c(=O)o1
InChIKey: TWTKKPWBRLUSME-VIZOYTHASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.24, ALogP 2.24, HBA 5, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): CC(SCc1ccccc1)C(=O)N/N=C/c1cccs1
InChIKey: JJYZHTJGPXQXNS-MHWRWJLKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 304.44, ALogP 3.52, HBA 4, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1
InChIKey: PQCHPBRITMPBOT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 419.48, ALogP 3.15, HBA 6, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): O=C(/C=N/NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: JLKKNIUHTVKIDM-GIJQJNRQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.16, ALogP 3.59, HBA 3, HBD 1, PSA 58.53, QED 0.53
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c2ccccc2n1
InChIKey: FEDHJSVGHKTTFI-FYJGNVAPSA-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 323.4, ALogP 3.41, HBA 4, HBD 1, PSA 71.42, QED 0.86
Compound (SMILES): Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChIKey: WSFJMFPZQOFPCL-JVWAILMASA-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 452.52, ALogP 4.97, HBA 8, HBD 0, PSA 91.1, QED 0.28
Compound (SMILES): C/C(=N\Nc1ccccc1)c1cccc(N)c1
InChIKey: SNVWUZNHYWHMJO-LFIBNONCSA-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 225.29, ALogP 3.1, HBA 3, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): CC/C(=N\NC(=S)NC(C)C)c1ccc(OC(F)F)cc1
InChIKey: FCTKOTRLVISSNK-LDADJPATSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.39, ALogP 3.27, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc2cccnc12
InChIKey: VAEDJJPDTRPPQL-VOTSOKGWSA-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 242.23, ALogP 1.81, HBA 3, HBD 2, PSA 79.29, QED 0.8