lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCn1ccc([N+](=O)[O-])n1)NC1CCCCCC1
InChIKey: GVSQZQDBDLSGHG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.33, ALogP 2.02, HBA 5, HBD 1, PSA 90.06, QED 0.51
Compound (SMILES): Cc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc1O
InChIKey: ODYQRGPUVPUJSJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 338.35, ALogP -1.16, HBA 11, HBD 2, PSA 145.99, QED 0.52
Compound (SMILES): CC(C)c1cc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)n(C)n1
InChIKey: KWZMFBCRYPGUKU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.53, ALogP 3.63, HBA 4, HBD 1, PSA 67.23, QED 0.75
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: WHXKTJSEENURQH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.42, ALogP 2.91, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(F)cc1)CS2
InChIKey: MSCGYDHICVRUAK-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.37, ALogP 3.22, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COC(=O)[C@H](C)NC(=O)NCc1ccccc1
InChIKey: MVOSXBFYMONFPD-VIFPVBQESA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.27, ALogP 1.05, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: ZUOSMWCTCNIHJA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.57, ALogP 1.89, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccc(OC(=O)c2ccc(Br)s2)cc1)c1nc2ccccc2[nH]1
InChIKey: NBBLYDLYKQYOPP-SDNWHVSQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.32, ALogP 5.67, HBA 5, HBD 1, PSA 78.77, QED 0.25
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIKey: UXNZOPKNPGUNEJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.46, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cccnc1
InChIKey: FHXODAOGBYFUKI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.33, ALogP 2.17, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cc1ccn2c(CNCCn3nc(C)cc3C)c(C(=O)N3CCCCCC3)nc2c1
InChIKey: DAUVOOCDUFOORR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.55, ALogP 3.26, HBA 6, HBD 1, PSA 67.46, QED 0.64
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: UWYHUSMFGFROOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.72, ALogP 3.62, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1Cl
InChIKey: MKUZQCAPWNEBSU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.82, ALogP 0.6, HBA 4, HBD 3, PSA 107.61, QED 0.69
Compound (SMILES): COc1ccc(C2CC(c3cccc(C)c3)n3ncnc3N2)cc1
InChIKey: FKGAZANKFJFJLQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.4, ALogP 3.74, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)[nH]1
InChIKey: LBGROOQYAQOVFL-MDWZMJQESA-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 283.31, ALogP 3.32, HBA 2, HBD 2, PSA 68.68, QED 0.67
Compound (SMILES): O=C1CN(C(=O)COC(=O)/C=C/c2ccco2)c2ccccc2N1
InChIKey: ZXVAOXMLWAPLPL-BQYQJAHWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.31, ALogP 1.82, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCc3cccs3)no2)c1
InChIKey: WTWLVRXYKRRUMZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.37, ALogP 3.34, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1C
InChIKey: YJGFTQHNMNGNRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.43, ALogP 3.52, HBA 6, HBD 2, PSA 81.07, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)c2ccccn2)c2ccccc2)cc1
InChIKey: GDUJLSYBLKZWDW-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 441.49, ALogP 4.39, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1
InChIKey: XAEYHBBAFPWROD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.54, ALogP 1.29, HBA 6, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): CC(=C/C(=O)O)/C=C/c1cccs1
InChIKey: OMXHQPIRINPTBA-HTKRNXBHSA-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 194.25, ALogP 2.79, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccccc1C(=O)O
InChIKey: QXLAQXFNVMPEEW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 385.47, ALogP 3.61, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): CCCCCCCC(=O)NNC(=O)Cc1ccccc1
InChIKey: UNQQHCKTFJXLKH-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 276.38, ALogP 2.74, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)c(F)c3)cc2)nc(OC)n1
InChIKey: VEUREYOWVSEISF-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 509.52, ALogP 2.7, HBA 8, HBD 3, PSA 131.54, QED 0.41
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIKey: HRIFAYUIKISDQB-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 392.43, ALogP 3.01, HBA 5, HBD 2, PSA 126.61, QED 0.55
Compound (SMILES): CCC1(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)C(=O)OC
InChIKey: LTZZMGVLESYPMC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.41, ALogP 3.3, HBA 7, HBD 0, PSA 112.81, QED 0.23
Compound (SMILES): O=C(c1cc2ncc(CCCl)cn2n1)N1CCCCCC1
InChIKey: CVNXOFJPQYVSTQ-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 306.8, ALogP 2.53, HBA 4, HBD 0, PSA 50.5, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2cc3ccccc3o2)cc1
InChIKey: OFHIPXOROQIGNF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.45, HBA 3, HBD 1, PSA 62.55, QED 0.8
Compound (SMILES): CN1CCN(C(S)=Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: MVFCUKAAQGQILZ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.25, ALogP 3.16, HBA 2, HBD 1, PSA 18.84, QED 0.49
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1
InChIKey: VYEACINTRHVBDQ-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 361.47, ALogP 2.48, HBA 5, HBD 1, PSA 67.33, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIKey: JLXVMDWULWXBFV-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 374.4, ALogP 3.89, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1
InChIKey: SEKVKQCZTWXZKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.43, ALogP 3.26, HBA 4, HBD 2, PSA 56.13, QED 0.78
Compound (SMILES): CCN(CC)CCNC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1.O=C(O)C(=O)O
InChIKey: MLWRTNFDBAYZBZ-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 367.49, ALogP 3.5, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCO)C3c1cccc(O)c1
InChIKey: WRWQBIMMKQSHDH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.39, ALogP 2.65, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccs1
InChIKey: JLWJEBADFSWTRB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.46, ALogP 3.67, HBA 5, HBD 1, PSA 67.23, QED 0.72
Compound (SMILES): CCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21
InChIKey: FNDRMHMJFIHCSU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.46, ALogP 2.8, HBA 6, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCCCC2
InChIKey: GIOIXQSPNXJYHT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.43, ALogP 3.15, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-].[Na+]
InChIKey: HJHVQCXHVMGZNC-LODMFZFMSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): CC(=O)NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: PAWHJYQBQDUOFV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.25, ALogP 0.73, HBA 5, HBD 2, PSA 90.01, QED 0.81
Compound (SMILES): COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIKey: UJCPIAKYLHLASK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.5, ALogP 4.14, HBA 5, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): CC(NCC1(N2CCOCC2)CCCCC1)C(=O)Nc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIKey: REUONPQAGZFGGB-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 414.38, ALogP 3.95, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: UQSWCZZASGSYDQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.92, ALogP 6.66, HBA 3, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): CN(CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Cc1ccccc1
InChIKey: ZSFWADBMENEWDI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 502.66, ALogP 2.16, HBA 6, HBD 1, PSA 90.03, QED 0.57
Compound (SMILES): CCn1nc(CC(C)C)cc1C(=O)N1CCCC(Nc2ccc(OC)cc2)C1
InChIKey: ZINYWOKKXOEPNY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.52, ALogP 3.83, HBA 5, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): Cl.c1cncc(CNC2CCCC2)c1
InChIKey: KZPDASKQBCCJRB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 176.26, ALogP 2.11, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CCCCN=C(NNc1ccc(Br)cc1)C(=O)OCC
InChIKey: MZEQAQQHAWMBHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.24, ALogP 3.13, HBA 4, HBD 2, PSA 62.72, QED 0.27
Compound (SMILES): CCOC(=O)Cc1cnc(N)s1
InChIKey: JAZQWKNSZPGYPK-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 186.24, ALogP 0.83, HBA 5, HBD 1, PSA 65.21, QED 0.71
Compound (SMILES): CC(C)C[C@@H]1NC(=O)N(CCN2CCOCC2)C1=O
InChIKey: CJPZSQXPIGQMKP-NSHDSACASA-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 269.34, ALogP 0.29, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=C1N=C(NNC(=O)c2cccc3ccccc23)S/C1=C\c1ccccc1OCc1ccccc1
InChIKey: IUDNZJUSQNSRSC-UQQQWYQISA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.56, ALogP 5.32, HBA 5, HBD 2, PSA 79.79, QED 0.3
Compound (SMILES): NC(=O)c1ccc([N+](=O)[O-])cc1SCc1ccccc1
InChIKey: KSTMVDNMAZOCMV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 288.33, ALogP 2.99, HBA 4, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc3ccccc23)cc1
InChIKey: YIKMCDQIKCJHLJ-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 355.42, ALogP 3.16, HBA 3, HBD 3, PSA 87.3, QED 0.63
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: RJERRVYUGZRAHH-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 396.79, ALogP 3.3, HBA 6, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(NC2CCCCCCC2)CC1
InChIKey: XVYMQCWXUDXAHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 282.43, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(O)CCSc1nnc(COc2cccc3ccccc23)n1-c1cccc(Cl)c1
InChIKey: JTUPOKDYCLJBPM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.92, ALogP 5.22, HBA 6, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): O=C(NCc1ccccn1)Nc1ccc(Cl)cc1Cl
InChIKey: DLNFRXBGRFOBNJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.16, ALogP 3.71, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1
InChIKey: JBXDINDWSZYNQE-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 285.3, ALogP 0.56, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CCCC(=O)Nc1c(-c2cccc(OC)c2)c(=O)c2ccccc2n1C
InChIKey: DUHYEIYNWDUVNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): CC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2)nc1C
InChIKey: RYBDMEPCUYFZAI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.84, ALogP 4.11, HBA 5, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIKey: VYKUKCYBGILKIB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.48, ALogP 3.19, HBA 8, HBD 1, PSA 108.11, QED 0.47
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC(=O)NC2CCCc3ccccc32)s1
InChIKey: ZNICEAMTDPTBDZ-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 410.57, ALogP 4.88, HBA 6, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): CSc1ccccc1NC(=O)CSCc1ccc(Br)cc1
InChIKey: XNAGJUAGKDDNFK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.35, ALogP 5.04, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: DSRHLGYDGUBPCJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 328.32, ALogP 2, HBA 5, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): CCN1CCCC1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C
InChIKey: MXMYVPDXUFOFOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.55, ALogP 3.4, HBA 6, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O
InChIKey: MGINYNPGGNXQEQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.87, ALogP 2.9, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(COc1ccc(CO)cc1)Nc1ccc(F)cc1
InChIKey: RVNJHTLLULLUII-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 275.28, ALogP 2.34, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc2c(c1)OCO2
InChIKey: JZHUXIFCJVAGIA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 28155 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.4, ALogP 1.2, HBA 6, HBD 2, PSA 91.34, QED 0.82
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)ccc1OCCN1CCOCC1
InChIKey: URJOWPJJTXGNOE-NBVRZTHBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.46, ALogP 3.09, HBA 6, HBD 1, PSA 83.82, QED 0.52
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIKey: LNHIHSORYNAWNR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.28, ALogP 3.53, HBA 5, HBD 2, PSA 96.27, QED 0.71
Compound (SMILES): COc1cccc(-n2c(CN3CCN(c4ccccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIKey: VBKALRSQGHPQIQ-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 472.51, ALogP 3.02, HBA 9, HBD 0, PSA 106.63, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)c1
InChIKey: NMJSSDXTCIRPPN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.38, ALogP 3.19, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HCIHVHNKAPAHQG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.77, ALogP 1.05, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccco1
InChIKey: LBDSFKWGUQWGCZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.81, ALogP 3.21, HBA 5, HBD 0, PSA 76.82, QED 0.59
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NC1CCCCCC1
InChIKey: INIOGEOVEMHGIL-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 370.54, ALogP 2.91, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QDMKREYTELUZDP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 481.55, ALogP 4.47, HBA 5, HBD 0, PSA 75.88, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: YWNIKJWUTKTRQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.51, ALogP 2.24, HBA 9, HBD 2, PSA 115.66, QED 0.55
Compound (SMILES): COc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: BIOOVDSCJNADMI-AUWJEWJLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.42, ALogP 4.51, HBA 8, HBD 1, PSA 118.51, QED 0.36
Compound (SMILES): Cc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C
InChIKey: LWYJYNXQBBZLKF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.39, ALogP 2.11, HBA 4, HBD 1, PSA 76.54, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)c(S)n2)cc1
InChIKey: KDGVBQGKNYKBRI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7112.04 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.78, ALogP 4.39, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): Cc1ccc(N2C(=O)C[S+]([O-])C(c3ccccc3)C2=O)cc1C
InChIKey: WXSDOTFPNJNEDU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.67, HBA 3, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccccc3)n2)c1
InChIKey: LDBCLDSUEMIHGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 354.43, ALogP 4.01, HBA 5, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): O=C(COc1ccccc1Cl)NC(=O)NC1CCCC1
InChIKey: BRQFYWKZLXHDFO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 296.75, ALogP 2.49, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): Br.O=C(c1ccc(Br)cc1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: YDSQSCWUDJBVBA-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 429.34, ALogP 4.64, HBA 5, HBD 0, PSA 42.43, QED 0.57
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
InChIKey: CZWQBRJXAFOXOE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.44, ALogP 3.22, HBA 7, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NCCn2ccc3ccccc32)cc1[N+](=O)[O-]
InChIKey: RKNGXUIBTMGICV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.35, ALogP 3.29, HBA 4, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): COc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: IKOBBLSTWMAKMH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.76, ALogP 4.6, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): CCn1c(SC(C)C)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: OBUDFPHGLHRBOT-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 424.59, ALogP 3.38, HBA 7, HBD 0, PSA 77.32, QED 0.63
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)c1
InChIKey: CHQRVYQZUFNEAB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.62, ALogP 5.36, HBA 6, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): Cc1ccc(N2C(=O)c3cccc4c(Oc5ccccc5[N+](=O)[O-])ccc(c34)C2=O)c(C)c1
InChIKey: REPFASMMZKKVFC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.44, ALogP 5.96, HBA 5, HBD 0, PSA 89.75, QED 0.22
Compound (SMILES): COc1ccccc1CN1CCN(Cc2ccco2)CC1.O=C(O)C(=O)O
InChIKey: BAWPLRUUKDQZJT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 286.38, ALogP 2.61, HBA 4, HBD 0, PSA 28.85, QED 0.84
Compound (SMILES): Clc1ccc(-n2nnnc2-c2cnc(-c3ccccn3)nc2-c2cccs2)cc1
InChIKey: JGJORFRWUOJXAS-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 417.89, ALogP 4.56, HBA 8, HBD 0, PSA 82.27, QED 0.43
Compound (SMILES): O=C(NNC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1
InChIKey: NQVXICJRAZKEDF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.3, ALogP 0.74, HBA 6, HBD 2, PSA 101.8, QED 0.69
Compound (SMILES): CCCCOC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1
InChIKey: UADLXNOKDJHQRL-VQHVLOKHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.34, ALogP 3.33, HBA 8, HBD 0, PSA 97.36, QED 0.24