lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)Nc1ccccc1F
InChIKey: ZEKXPGUWZYWSKJ-BXVZCJGGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.57, ALogP 6.28, HBA 5, HBD 1, PSA 71, QED 0.4
Compound (SMILES): O/N=C(\c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl
InChIKey: VZCLLMDAMDVQMG-SRZZPIQSSA-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 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.56, ALogP 5.29, HBA 3, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1
InChIKey: JZBMWLRRXDPFPX-CJUSSXLKSA-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 356.25, ALogP 2.75, HBA 6, HBD 1, PSA 59.11, QED 0.86
Compound (SMILES): Cc1ccc2occ(/C=N/NC(=O)c3ccccc3O)c(=O)c2c1
InChIKey: UJQOMSYTZCOFPH-DJKKODMXSA-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 322.32, ALogP 2.57, HBA 5, HBD 2, PSA 91.9, QED 0.57
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1)=C(\O)OCC
InChIKey: JQBDMSDHVNTZJA-YWJGACIMSA-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 416.4, ALogP 3.61, HBA 7, HBD 1, PSA 80.59, QED 0.32
Compound (SMILES): COc1cc(/C=N/N=C2\CC3CCC2(C)C3(C)C)ccc1O
InChIKey: FCFUFHMBJWTHIT-WBVBEWOVSA-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 300.4, ALogP 4.02, HBA 4, HBD 1, PSA 54.18, QED 0.68
Compound (SMILES): CCOC(=O)C1=c2s/c(=C\c3cccnc3)c(=O)n2C(N)=C(C(=O)OC)C1c1cccnc1
InChIKey: BMMFSFJKCONAPU-GDNBJRDFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.5, ALogP 0.34, HBA 10, HBD 1, PSA 126.4, QED 0.54
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2C1c1cccnc1
InChIKey: WSCWHCGUYUFRNV-FBMGVBCBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.93, HBA 6, HBD 1, PSA 72.53, QED 0.74
Compound (SMILES): COc1ccc(/N=C2/S/C(=C\c3ccc(C)s3)C(=O)N2CC(C)C)cc1
InChIKey: GDSLTYMPFOSGQT-HVEIJDALSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.54, ALogP 5.33, HBA 5, HBD 0, PSA 41.9, QED 0.65
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=S)NC3CCCCC3)CC2)=C(O)C1
InChIKey: SQROKJSANIQFJX-XQNSMLJCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.62, ALogP 3.08, HBA 5, HBD 2, PSA 68.17, QED 0.53
Compound (SMILES): CCC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccs1
InChIKey: NIJDUKQKZFYZDU-ATVHPVEESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.38, ALogP 3.41, HBA 5, HBD 1, PSA 59.92, QED 0.68
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3cc(C)ccn3)c2O)cc1
InChIKey: FICIYSJTMCSUMN-RGVLZGJSSA-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 306.37, ALogP 3.65, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): C/C(=N\OC(=O)c1ccc(C)cc1)c1c(C)nc2cc(C)ccn12
InChIKey: FBTJDSATSRILPD-RCCKNPSSSA-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 321.38, ALogP 3.84, HBA 5, HBD 0, PSA 55.96, QED 0.42
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21
InChIKey: IPUUIPZFZHOYHI-FOKLQQMPSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 381.41, ALogP 3.27, HBA 5, HBD 2, PSA 83.69, QED 0.53
Compound (SMILES): CS/C(=N\C#N)N1CCN(c2ccccc2)CC1
InChIKey: XPSXOJWALOITLV-SQFISAMPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.37, ALogP 2.01, HBA 4, HBD 0, PSA 42.63, QED 0.44
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(Cc2ccccc2F)n1N
InChIKey: WKQLYJZSJSPQFF-CDBTUVHQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 2.19, HBA 8, HBD 3, PSA 124.6, QED 0.24
Compound (SMILES): COc1cccc(/C=N/c2sc(Cc3ccccc3)c(C)c2C(N)=O)c1O
InChIKey: XHEZFRUNCVZANT-FSJBWODESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.47, ALogP 4.21, HBA 5, HBD 2, PSA 84.91, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1cccc(NC(=O)c2ccoc2C)c1
InChIKey: IBUKNZVAZQIMMX-FOKLQQMPSA-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 458.32, ALogP 3.8, HBA 6, HBD 2, PSA 101.52, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1C(=O)N/N=C\c1ccco1
InChIKey: UWQGYWQAAJESMT-BKUYFWCQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 3.6, HBA 4, HBD 2, PSA 83.7, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1
InChIKey: IQDQGFAOGRFRBO-HMMYKYKNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.42, ALogP 2.3, HBA 5, HBD 0, PSA 34.97, QED 0.81
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1
InChIKey: WFCSDKNWLUOBNF-UDWIEESQSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.36, ALogP 3.42, HBA 5, HBD 1, PSA 76.72, QED 0.57
Compound (SMILES): CCOc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1
InChIKey: ISUFFHRIZQUVKB-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.36, ALogP 2.56, HBA 4, HBD 1, PSA 63.58, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)CNC(=O)c2ccco2)ccc1O
InChIKey: YYAXDFBWJXLXOZ-CAOOACKPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.3, ALogP 0.87, HBA 6, HBD 3, PSA 113.16, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)/C(=N/C1CCCCC1)c1cc3ccccc3nc1-2
InChIKey: VXAWNYJOYYDGBG-VHXPQNKSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.44, ALogP 5.69, HBA 2, HBD 0, PSA 25.25, QED 0.44
Compound (SMILES): CSc1nc(/C=N\c2ccccc2Cl)c(O)n1Cc1cccc(Cl)c1
InChIKey: IKEGKAQMLUYZDP-FBHDLOMBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 392.31, ALogP 5.42, HBA 5, HBD 1, PSA 50.41, QED 0.47
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIKey: JSCBKTLHMFGKET-DHRITJCHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.54, ALogP 3.66, HBA 8, HBD 2, PSA 107.42, QED 0.32
Compound (SMILES): C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIKey: GOELSMCQZAXNAN-GDNBJRDFSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.27, ALogP 3.34, HBA 6, HBD 1, PSA 110.67, QED 0.52
Compound (SMILES): CC12CCC(C/C1=N/O)C2(C)C
InChIKey: OVFDEGGJFJECAT-FLIBITNWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 167.25, ALogP 2.66, HBA 2, HBD 1, PSA 32.59, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2cccc(F)c2)cc1)c1cccnc1
InChIKey: GVKAFLXCAJNDKL-FSJBWODESA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  14400 nM (pChEMBL 4.8420000076293945)
Descriptors: MW 363.35, ALogP 3.2, HBA 5, HBD 1, PSA 80.65, QED 0.33
Compound (SMILES): CCOc1ccc(/N=C2/Sc3nc4ccc(C)cc4cc3CN2CCOC)cc1
InChIKey: ZMORNKOPLONKIQ-WCWDXBQESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.54, ALogP 5.18, HBA 5, HBD 0, PSA 46.95, QED 0.56
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O
InChIKey: GNLYYCVNUDCIJR-DEDYPNTBSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  15180 nM (pChEMBL 4.818999767303467)
Descriptors: MW 383.46, ALogP 2.23, HBA 9, HBD 2, PSA 99, QED 0.58
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c1
InChIKey: YXNRSGZTQYBRTI-HYARGMPZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.48, ALogP 3.79, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)CNc1ccc2ccccc2c1
InChIKey: NJGJNLYYIRGPDT-QIHXSDHKSA-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 333.39, ALogP 4.05, HBA 4, HBD 2, PSA 66.63, QED 0.53
Compound (SMILES): CC(=O)O/N=C(/C)c1ncc(C(F)(F)F)cc1N1CCOCC1
InChIKey: IIGWDIUTCNZWRE-OCKHKDLRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.29, ALogP 2.22, HBA 6, HBD 0, PSA 64.02, QED 0.48
Compound (SMILES): O=C(/N=C1\c2ccccc2CN1c1ccc(F)c(Cl)c1)c1cccnc1Cl
InChIKey: UGTBVJXQSIYKMY-NCELDCMTSA-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 400.24, ALogP 5.13, HBA 2, HBD 0, PSA 45.56, QED 0.56
Compound (SMILES): O=C(N/N=C1\CCc2ccccc21)c1ccc(O)cc1
InChIKey: GGWJWAOBDVZNFO-BMRADRMJSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 266.3, ALogP 2.47, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIKey: QNOXLZCKFCXNQW-OEAKJJBVSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.41, ALogP 3.95, HBA 6, HBD 1, PSA 103.06, QED 0.35
Compound (SMILES): COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIKey: UAYRPLHEWROMST-JVWAILMASA-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 441.57, ALogP 3.46, HBA 5, HBD 2, PSA 89.02, QED 0.45
Compound (SMILES): COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)cc(OC)c1O
InChIKey: ANLAVYGXYIXQSU-GFUUNDCYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.42, ALogP 4.12, HBA 6, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1
InChIKey: NGCCROHXEYJZRC-ZVHZXABRSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.31, ALogP 4.47, HBA 4, HBD 2, PSA 79.79, QED 0.43
Compound (SMILES): COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: IBNMIEKKKSTZGW-VCHYOVAHSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3047 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.39, ALogP 3.29, HBA 6, HBD 1, PSA 72.81, QED 0.55
Compound (SMILES): CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: FQXRIJWNVLSCKC-XQNSMLJCSA-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 474.56, ALogP 3.47, HBA 7, HBD 1, PSA 111.13, QED 0.29
Compound (SMILES): Cc1c(N/C=C(\Cl)C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIKey: BRIYCKBIAZXROU-FLIBITNWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.74, ALogP 3.11, HBA 5, HBD 1, PSA 56.03, QED 0.85
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc(OC)c1O
InChIKey: LVLWMVJSZWGVTK-RWPZCVJISA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 517.56, ALogP 4.04, HBA 7, HBD 2, PSA 117.53, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1c(O)nc2c(c1O)CCCC2
InChIKey: CMACRXRVWPNGQA-DJKKODMXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.33, ALogP 2.27, HBA 5, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/C2CCCCC2)c1
InChIKey: NHKQFVCBOSSXFL-UDWIEESQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.45, ALogP 4.18, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1cnccn1
InChIKey: AHCAFGQGDJKOKI-UKWGHVSLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.77, ALogP 2.39, HBA 6, HBD 1, PSA 85.06, QED 0.58
Compound (SMILES): COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: SRWAHIKTCGWLCB-FJKOUOQSSA-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 558.74, ALogP 5.28, HBA 7, HBD 1, PSA 103.29, QED 0.13
Compound (SMILES): FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1
InChIKey: MCQNXECYOHEZOU-DNTJNYDQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.26, ALogP 2.97, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1cccc(Br)c1
InChIKey: IHBOTIRMHKDLDE-CIAFOILYSA-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 383.25, ALogP 4.37, HBA 3, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: YNCYYSHFLXMWCX-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.46, ALogP 2.71, HBA 6, HBD 2, PSA 100.52, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)C/C2=N/O
InChIKey: FYQNNDNFZVJXFK-DHDCSXOGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.44, ALogP 2.48, HBA 7, HBD 1, PSA 93.03, QED 0.52
Compound (SMILES): C/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1
InChIKey: CNTLQORAUXGBKE-WQRHYEAKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.78, ALogP 4.31, HBA 5, HBD 0, PSA 64.69, QED 0.47
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1cc(Br)c(C)o1)S(C)(=O)=O
InChIKey: XYIQTYNJHFDTPY-GIJQJNRQSA-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 428.31, ALogP 2.58, HBA 5, HBD 1, PSA 91.98, QED 0.57
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: XQCZTMMCDAQFHS-MXAYSNPKSA-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 462.36, ALogP 5.23, HBA 5, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Cl)c(Cl)c1
InChIKey: DWKRDOPIHNRCGC-CAOOACKPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 294.14, ALogP 3.15, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: OWBMTJJHYMBJEF-HPNDGRJYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.95, ALogP 5.69, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): COc1ccc(C2/C(=C(\O)OC3CCCCC3)C(C)=Nc3nnnn32)c(OC)c1OC
InChIKey: FTHNTDNAILAZNM-CAPFRKAQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.48, ALogP 3.51, HBA 10, HBD 1, PSA 113.11, QED 0.69
Compound (SMILES): CO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CPXIIAKBKJFKOF-JQIJEIRASA-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 362.84, ALogP 4.41, HBA 4, HBD 2, PSA 66.99, QED 0.63
Compound (SMILES): N#C/C(=C(/O)N1CCOCC1)c1nc2ccccc2s1
InChIKey: BNSNYNZBJCAXIT-UVTDQMKNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.34, ALogP 2.38, HBA 6, HBD 1, PSA 69.38, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C(=O)OC1CCCCC1=O
InChIKey: IICWPJWVVRQFTL-DTQAZKPQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.38, ALogP 2, HBA 8, HBD 1, PSA 111.49, QED 0.6
Compound (SMILES): C(=N/n1cnnc1)\c1ccccn1
InChIKey: JNYAGRACSHHMGP-LFYBBSHMSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 173.18, ALogP 0.56, HBA 5, HBD 0, PSA 55.96, QED 0.62
Compound (SMILES): CC/C(=N\O)c1ccc(OC)c(OC)c1
InChIKey: ADYLSLLTXZFPRW-FMIVXFBMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 209.25, ALogP 2.29, HBA 4, HBD 1, PSA 51.05, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O
InChIKey: OHOYLMKYBIVBGP-AWQFTUOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.3, ALogP 4.16, HBA 6, HBD 2, PSA 96.99, QED 0.45
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIKey: LQQLZXGNUWHABD-JVWAILMASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.99, ALogP 4.24, HBA 6, HBD 1, PSA 100.96, QED 0.22
Compound (SMILES): Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: IQXORNKGNRESDR-VCASSKIBSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.93, ALogP 3.61, HBA 7, HBD 0, PSA 71.96, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: NZDGXEGEQNJOKW-VULFUBBASA-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 440.46, ALogP 4.04, HBA 7, HBD 1, PSA 86.97, QED 0.36
Compound (SMILES): Cc1ccsc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: WLPQXYHZHCARMA-GHRIWEEISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.42, ALogP 3.21, HBA 4, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): CO/C(N)=C(C#N)/N=C/c1ccccc1Cl
InChIKey: STRFCMIYBQXTPB-BUVLTHAESA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 235.67, ALogP 2.06, HBA 4, HBD 1, PSA 71.4, QED 0.5
Compound (SMILES): COc1cc(/C=N/Nc2cccc(C)c2)ccc1OC(=O)c1ccco1
InChIKey: SLQPOFGIUSLMPB-FYJGNVAPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.37, ALogP 4.26, HBA 6, HBD 1, PSA 73.06, QED 0.31
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccccc1OC
InChIKey: MURGSSWNLQMXQQ-XNTDXEJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.38, ALogP 1.53, HBA 4, HBD 2, PSA 54.88, QED 0.36
Compound (SMILES): CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: VXAZREWVHNCEBE-HIXSDJFHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.55, ALogP 3.12, HBA 4, HBD 1, PSA 47.94, QED 0.81
Compound (SMILES): Clc1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIKey: VGOYOZSCGMVEJZ-CPNJWEJPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.8, ALogP 3.62, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)s1
InChIKey: SRVQVFMQRFBVOE-OVCLIPMQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.21, ALogP 3.57, HBA 5, HBD 1, PSA 84.6, QED 0.51
Compound (SMILES): COC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCC2
InChIKey: FYIUQRYVBDILJY-CXUHLZMHSA-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 274.32, ALogP 1.7, HBA 5, HBD 0, PSA 70.62, QED 0.48
Compound (SMILES): COc1cc(CC(=O)N/N=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: ZGAPWQNANZNNNO-WOJGMQOQSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 343.34, ALogP 2.3, HBA 6, HBD 1, PSA 103.06, QED 0.47
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccs1)=C\c1ccco1
InChIKey: VYBFJJVNLXJOHE-APWRIFTPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.35, ALogP 3.09, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1
InChIKey: LJBYFSZDCULQPQ-GHVKEIBUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 522.4, ALogP 4.32, HBA 5, HBD 2, PSA 89.02, QED 0.24
Compound (SMILES): CCOC(=O)c1sc2nccc(OC)c2c1/N=C/N(C)C
InChIKey: MFSVYDYRFRBRLC-LZYBPNLTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.38, ALogP 2.7, HBA 6, HBD 0, PSA 64.02, QED 0.48
Compound (SMILES): Cc1cccc(/N=C/c2nc(-c3ccccc3Br)oc2O)n1
InChIKey: OLDSEOQHHWRSNL-GIJQJNRQSA-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 358.2, ALogP 4.26, HBA 5, HBD 1, PSA 71.51, QED 0.71
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1[nH]nc2c1CCCC2
InChIKey: BJZTYTBIBJJPIJ-QGMBQPNBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.21, ALogP 3.36, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3cccc(F)c3)cc2)cn1
InChIKey: PROVLXVFIJPXJL-MSXFZWOLSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 377.38, ALogP 3.51, HBA 5, HBD 1, PSA 80.65, QED 0.32
Compound (SMILES): COC(=O)c1ccc(/C=N/N2C(=O)CN(C(C)C)C2c2ccc(C(=O)OC)cc2)cc1
InChIKey: ZHDALENJLZAVPB-ZMOGYAJESA-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 423.47, ALogP 2.85, HBA 7, HBD 0, PSA 88.51, QED 0.52
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: AJYFTNFDVQCBIS-WYMPLXKRSA-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 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): Oc1[nH]nc(C(F)(F)F)c1/C=N/N1CCOCC1
InChIKey: YMOZQYUYQCAMID-WLRTZDKTSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 264.21, ALogP 0.8, HBA 5, HBD 2, PSA 73.74, QED 0.77
Compound (SMILES): O/N=C1/CCSc2ccccc21
InChIKey: RARVWGVWROHFMP-NTMALXAHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 179.24, ALogP 2.36, HBA 3, HBD 1, PSA 32.59, QED 0.49
Compound (SMILES): C/C(=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)c1ccc(Cl)cc1
InChIKey: VPCZBBNDFOPQJL-JAIQZWGSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.8, ALogP 3.79, HBA 5, HBD 2, PSA 113.28, QED 0.4
Compound (SMILES): COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cncc(Br)c2)cc1
InChIKey: DEOGAQKXMKLLSK-HIXSDJFHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.28, ALogP 4.46, HBA 3, HBD 0, PSA 54.79, QED 0.63
Compound (SMILES): CCCCCCC(=O)N/N=C1\CCCc2ccccc21
InChIKey: RTKAINUPXMBVMW-FBMGVBCBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.39, ALogP 3.81, HBA 2, HBD 1, PSA 41.46, QED 0.62