lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(O)c1ccc(NN(c2c(O)ccc3ccccc23)S(=O)(=O)O)cc1
InChIKey: JTXLXNWLXPNUMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.43, ALogP 2.43, HBA 6, HBD 4, PSA 144.24, QED 0.37
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(N3CCCCCC3)ncnc21
InChIKey: VJNQYKZIBJRTDW-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.85, ALogP 4.16, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CC1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: CVBCGCHISYISNG-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 323.37, ALogP 2.81, HBA 5, HBD 0, PSA 58.85, QED 0.63
Compound (SMILES): CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC
InChIKey: CNQUKOJNLRDQBY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 1.89, HBA 6, HBD 1, PSA 98.71, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: HPAYAOMOTTXJHT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.34, ALogP 1.71, HBA 5, HBD 3, PSA 119.75, QED 0.79
Compound (SMILES): CC1(c2ccc(Cl)cc2Cl)OCC(Cn2cncn2)O1.O=[N+]([O-])O
InChIKey: YWOXSBAVFRTZDK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.17, ALogP 2.87, HBA 5, HBD 0, PSA 49.17, QED 0.87
Compound (SMILES): COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIKey: ODRAULYXZBIYFT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 488.42, ALogP 5.48, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCC2CCCO2)c(C)n1C
InChIKey: PYHHIIVPMVNICH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 308.38, ALogP 1.73, HBA 5, HBD 1, PSA 69.56, QED 0.84
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
InChIKey: RLRNPHISVAQKAJ-ACCUITESSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.34, ALogP 4.13, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)COc3ccc(C)nc3[N+](=O)[O-])c2C)cc1
InChIKey: UESVFZUIBJDQDX-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 395.42, ALogP 3.98, HBA 7, HBD 0, PSA 96.49, QED 0.34
Compound (SMILES): CCCCc1nnc(SCc2ccc(OCC)cc2)n1N
InChIKey: NTIPEWMDIJWCEZ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.44, ALogP 3.03, HBA 6, HBD 1, PSA 65.96, QED 0.6
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccc(F)cc1
InChIKey: ZOOMXEUOHHQYSZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.84, ALogP 4.08, HBA 5, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): Nc1nnc(COc2cccc(C(F)(F)F)c2)s1
InChIKey: STVQLNHEMZCCDB-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 275.25, ALogP 2.72, HBA 5, HBD 1, PSA 61.03, QED 0.94
Compound (SMILES): COc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: NOSZSQMFIGQTPU-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.5, ALogP 2.22, HBA 4, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1
InChIKey: XITGBOXOLFNAPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.88, ALogP 2.87, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1SC
InChIKey: GOTQDDBTPPOLFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.4, ALogP 1.87, HBA 7, HBD 0, PSA 74.08, QED 0.78
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIKey: WVTQMAWAHKASCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.44, ALogP 3.57, HBA 7, HBD 1, PSA 101.26, QED 0.63
Compound (SMILES): COc1cccc(C(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(O)n3n2)c1
InChIKey: JZOBSDXTOYQVPV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.42, ALogP 2.99, HBA 7, HBD 2, PSA 101.64, QED 0.54
Compound (SMILES): Cc1nc2ccccc2c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: GLMXCYNQAMJMGO-VAWYXSNFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: DPXXYOAXNOIRQL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.35, ALogP 2.4, HBA 4, HBD 1, PSA 71.78, QED 0.88
Compound (SMILES): CC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIKey: SPHWWMPOMXUSOO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.75, ALogP 3.46, HBA 6, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): CCOCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(C)cc2)o1
InChIKey: OJSNVHSZEBSHJP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.48, ALogP 2.86, HBA 5, HBD 1, PSA 85.61, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2cc(OC)cc(OC)c2)n(-c2ccccc2)n1
InChIKey: KLDZRLUHMNIIKA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.4, ALogP 3.29, HBA 8, HBD 0, PSA 88.88, QED 0.57
Compound (SMILES): Cc1cc2ccccc2n2c(SCC(=O)N3CCc4ccccc4C3)nnc12
InChIKey: HPSQJMJRJOAOJA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.5, ALogP 3.87, HBA 5, HBD 0, PSA 50.5, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)c1nonc1C
InChIKey: PHYOALBSWJFLQM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.75, ALogP 2.94, HBA 6, HBD 2, PSA 110.11, QED 0.7
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)C(=O)CC2(C)C)C(C)(C)CC(=O)C1O
InChIKey: RQWOHGAQECLWCJ-LGRNBLSQSA-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 596.85, ALogP 8.91, HBA 4, HBD 2, PSA 74.6, QED 0.25
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIKey: NWUHEUIFOZPWGA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.95, ALogP 6.28, HBA 6, HBD 0, PSA 55.99, QED 0.31
Compound (SMILES): O=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIKey: WAMYHPVYOFPIMH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.17, ALogP 2.97, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): CN(C)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIKey: ZAEWDKBDPROWRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.78, ALogP 3.09, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): C/C=C/c1ccc(OCC(=O)Nc2ccncc2)c(OC)c1
InChIKey: TUFYQQLDWNKLNW-ONEGZZNKSA-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 298.34, ALogP 3.14, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): CCOC(=O)c1[nH]c(CSc2nnc(-c3ccc(OC)cc3)o2)c(C(=O)OCC)c1C
InChIKey: GLCBQBYHJWGTII-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.5, ALogP 4.03, HBA 9, HBD 1, PSA 116.54, QED 0.38
Compound (SMILES): Cc1cccc(N(C(=O)CCC(=O)Nc2nccs2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)c1
InChIKey: FABLMKPJEDZPPN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.62, ALogP 4.57, HBA 6, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): S=C(c1nc2ccccc2[nH]1)N1CCOCC1
InChIKey: WSTNDGPPTDUGNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.32, ALogP 1.57, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CC(C)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC21
InChIKey: BHMAAIAPZUZRTC-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 308.77, ALogP 4.06, HBA 4, HBD 2, PSA 75.4, QED 0.37
Compound (SMILES): O=C1c2ccc(Cl)cc2S(=O)(=O)c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c21
InChIKey: MQQJRZLRXSPKOQ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 479.99, ALogP 4.81, HBA 4, HBD 0, PSA 71.52, QED 0.42
Compound (SMILES): O=C(CCc1nc(-c2cccs2)no1)Nc1ccccc1[N+](=O)[O-]
InChIKey: DENVQZMLZYRPJW-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 344.35, ALogP 3.28, HBA 7, HBD 1, PSA 111.16, QED 0.54
Compound (SMILES): CC(C)C1=CC(=Nc2ccc(S(N)(=O)=O)cc2)C=C(C(C)C)C1=O.O
InChIKey: QKNPYJBYTNBZDT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.45, ALogP 3.15, HBA 4, HBD 1, PSA 89.59, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc1
InChIKey: AFRXVGBTJGXPMO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.43, ALogP 2.92, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Br)s1
InChIKey: HFCZZSSOPUJNQH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.16, ALogP 3.44, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CCc1nnc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)s1
InChIKey: YONWMZRMGSXMKU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 380.5, ALogP 2.28, HBA 6, HBD 1, PSA 92.26, QED 0.86
Compound (SMILES): COc1cccc(N2CCN(c3c(C#N)c(C(F)(F)F)nn3C)CC2)c1
InChIKey: XWPUVAJJCDJDDX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.36, ALogP 2.65, HBA 6, HBD 0, PSA 57.32, QED 0.84
Compound (SMILES): CCCC(=O)c1cc(CP(=O)(OCC)OCC)oc1C
InChIKey: WVEBAXZOMLODRP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.31, ALogP 4.34, HBA 5, HBD 0, PSA 65.74, QED 0.5
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIKey: FVTLKKXKLCRCRQ-CMDGGOBGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.33, ALogP 3.87, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(-c3ccc(OC)cc3)c2n1
InChIKey: FWFZTXJJDSTZSO-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.37, ALogP 2.52, HBA 7, HBD 1, PSA 85.95, QED 0.72
Compound (SMILES): Cl.O=C(CN(CCO)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: LMOMYUUCZYEFIW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.46, ALogP 2.57, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): Oc1ccccc1C1=Nc2ccccc2N=C(c2ccco2)C1
InChIKey: HXZRSRJPFKPHKZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 302.33, ALogP 4.63, HBA 4, HBD 1, PSA 58.09, QED 0.75
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc(OC)c1OC
InChIKey: NPUQVYIMFRKHGR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 571.62, ALogP 4.77, HBA 9, HBD 2, PSA 141.63, QED 0.26
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CCSc2nnnn2-c2ccccc2)n(C)c1=O
InChIKey: CXFCEZMOUCJHSN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.32, ALogP 0.96, HBA 11, HBD 0, PSA 105.42, QED 0.32
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\OC[C@@H](O)COCc2ccco2)cc1
InChIKey: UTAAUBLRMDMKOL-XTNBHEKKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 579.65, ALogP 5.03, HBA 10, HBD 1, PSA 118.18, QED 0.11
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccccc3OC)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: LPJMIKGVKUXFKJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.56, ALogP 3.33, HBA 10, HBD 1, PSA 107.65, QED 0.36
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)CC1
InChIKey: BDTBUWNFRYAOQH-GFCCVEGCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 0.12, HBA 8, HBD 0, PSA 76.38, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3cc4c(cc3c2=O)OCCO4)cc1
InChIKey: OQQDPUMSQWVQKP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.54, ALogP 4.21, HBA 7, HBD 1, PSA 95.86, QED 0.38
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: OJYNWZUOQWASRE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.28, ALogP 2.21, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): Oc1nc(S)nc(O)c1C(c1ccccn1)c1c(O)nc(S)nc1O
InChIKey: JJZKYIRQPPOKMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.41, ALogP 1.24, HBA 11, HBD 6, PSA 145.37, QED 0.29
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(NCCc4c3[nH]c3ccccc43)c3cc(C)cc1c32
InChIKey: OKOIDMXEIXEHAI-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.5, ALogP 4.41, HBA 2, HBD 2, PSA 48.13, QED 0.6
Compound (SMILES): Cc1nc(SCC(=O)Nc2cccc(F)c2)c2oc3ccccc3c2n1
InChIKey: UUFXZTPDNIAVPV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 4.55, HBA 5, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1
InChIKey: JSQPCLAEDSYCFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.4, ALogP 1.38, HBA 6, HBD 0, PSA 83.3, QED 0.74
Compound (SMILES): Cc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)c3ccco3)cc2c1
InChIKey: NNPMWHALQMCUSL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.42, ALogP 3.66, HBA 5, HBD 1, PSA 75.8, QED 0.75
Compound (SMILES): O=c1c(Cc2ccc(Cl)cc2)c(O)ccn1Cc1ccccc1
InChIKey: FXUIXWIFCVHFCL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.8, ALogP 3.85, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)CCc2c(C)nc3c(c2C)c(=O)n(C)c(=O)n3C)cc1
InChIKey: RTJFMRFCGBNAIC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.47, ALogP 1.51, HBA 7, HBD 1, PSA 95.22, QED 0.66
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1
InChIKey: IDQQELXHNUVHFK-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 388.49, ALogP 2.36, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): O=C(N/C=C\c1ccccc1)NCc1ccc(Cl)cc1
InChIKey: XKOIGPNWWVCRSB-KHPPLWFESA-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 286.76, ALogP 3.81, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: LUZZOUMIOSRTED-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.32, ALogP 1.04, HBA 6, HBD 2, PSA 84.71, QED 0.75
Compound (SMILES): COc1ccc(OCCSCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIKey: ATUVLJRXRACTOS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.97, ALogP 5.16, HBA 7, HBD 2, PSA 85.37, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nccc(O)n3)cc2)cc1
InChIKey: VBTSRYJDEYMQFV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.46, ALogP 3.17, HBA 7, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3cc(Br)c(C)[nH]c-3n2)cc1F
InChIKey: KGFUGPDGDDNTHP-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 409.28, ALogP 4.16, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): O=C(CCC(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: PBLVZNPSYYKPCS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.19, ALogP 5.07, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PKUNKPFVGDBCFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.96, ALogP 4.31, HBA 3, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OC
InChIKey: APRDCPGMRJCOCG-OVCLIPMQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.38, ALogP 2.94, HBA 5, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(C(C)C)n1
InChIKey: NPBPUOZRGIHVOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.39, ALogP 2.58, HBA 7, HBD 2, PSA 123.04, QED 0.45
Compound (SMILES): Cc1ccc(CNc2oc(C)nc2C#N)cc1
InChIKey: SRIFRIDCNQEVQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.27, ALogP 2.78, HBA 4, HBD 1, PSA 61.85, QED 0.88
Compound (SMILES): C=CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nnc1-c1ccc(F)cc1
InChIKey: MZHNNCLXZNPEOT-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 457.51, ALogP 4.28, HBA 9, HBD 2, PSA 114.02, QED 0.31
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cncc(Br)c2)cc1
InChIKey: VSOUVNYGDWDAEM-UHFFFAOYSA-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 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 350.17, ALogP 2.89, HBA 5, HBD 0, PSA 65.49, QED 0.61
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C)oc1ccccc12
InChIKey: KXTOONSIFLGUPE-VWLOTQADSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 510.57, ALogP 4.08, HBA 7, HBD 2, PSA 123.94, QED 0.33
Compound (SMILES): COc1cc(SC)ccc1C(=O)N(C)Cc1ccccc1
InChIKey: XNQJBVPZJSQKOG-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.41, ALogP 3.69, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: IIDZCYJKPLXENG-BDURURIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 389.5, ALogP 0.87, HBA 5, HBD 4, PSA 102.57, QED 0.49
Compound (SMILES): CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1
InChIKey: HZQFWKSOCUAMFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.51, ALogP 3.11, HBA 7, HBD 1, PSA 106.15, QED 0.4
Compound (SMILES): Cc1cccc(N=C(S)N(Cc2ccco2)C(C)c2cccs2)c1
InChIKey: OMDKOQCMXRMQMR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.52, ALogP 5.83, HBA 3, HBD 1, PSA 28.74, QED 0.35
Compound (SMILES): CCOC(=O)Cc1cc(O)nc(Nc2nc3ccccc3o2)n1
InChIKey: GLOVNXHMWBECAR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.3, ALogP 2.17, HBA 8, HBD 2, PSA 110.37, QED 0.69
Compound (SMILES): CC(C)NC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: WXEIXIWVQGUNRQ-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 291.35, ALogP 2.33, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): CCc1cc(C(=O)Cc2nc3ccccc3s2)c(O)cc1OCC(=O)O
InChIKey: CQKCFHDCGITRJJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.41, ALogP 3.45, HBA 6, HBD 2, PSA 96.72, QED 0.62
Compound (SMILES): COc1ccc(Cn2nnnc2CN(Cc2cc3cccc(C)c3nc2O)C2CCCC2)cc1
InChIKey: OJMFRUZETINIEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.57, ALogP 4.24, HBA 8, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): COc1cccc(C(=O)N2CCOCC2)c1
InChIKey: RHNTVFHFVCLETB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.26, ALogP 1.17, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)c1c(C)oc2c1CCCC2
InChIKey: JERPFCMFXQJZBS-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 285.34, ALogP 3.73, HBA 3, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1
InChIKey: OXKWVTADRYSBNG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.95, ALogP 2.3, HBA 5, HBD 2, PSA 108.72, QED 0.63
Compound (SMILES): CCOc1cc(/C=C/C(=O)O)ccc1OCCO
InChIKey: XDUZVSSGBMLMOU-GQCTYLIASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.27, ALogP 1.55, HBA 4, HBD 2, PSA 75.99, QED 0.72