lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)CSc1nnc(-c2ccco2)o1
InChIKey: GHTPRJLCWBZZIL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 65030 nM (pChEMBL 4.190000057220459)
Descriptors: MW 316.34, ALogP 3.31, HBA 7, HBD 0, PSA 78.36, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(OC/C=C2\Oc3ccc([N+](=O)[O-])cc3C2N2CCOCC2)cc1
InChIKey: OUFLODBNKFDTBL-GXHLCREISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.39, ALogP 3.23, HBA 8, HBD 0, PSA 117.21, QED 0.52
Compound (SMILES): CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIKey: ARIVHLIVSGVLHW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.44, ALogP 3.38, HBA 6, HBD 0, PSA 84.66, QED 0.68
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1
InChIKey: QKODRBLAOGLRKZ-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 325.35, ALogP -0.11, HBA 7, HBD 1, PSA 99.4, QED 0.85
Compound (SMILES): CCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIKey: IDGGHWOXZFDDHT-UHFFFAOYSA-M
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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 249.42, ALogP 3.28, HBA 1, HBD 0, PSA 6.25, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OPIFPBSNGMDHKO-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.47, ALogP 1.69, HBA 7, HBD 0, PSA 77.54, QED 0.75
Compound (SMILES): COc1cccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c12
InChIKey: IDGGRHKIISDYDP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 1.82, HBA 5, HBD 2, PSA 97.13, QED 0.77
Compound (SMILES): O=C1/C(=C/Nn2cnnc2)c2ccccc2C(=O)N1c1ccccc1
InChIKey: WAYHDMWSFTWSRJ-MHWRWJLKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP 2.05, HBA 6, HBD 1, PSA 80.12, QED 0.59
Compound (SMILES): CCCCOc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: NFMIPYFWIZWEPH-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 249.34, ALogP 2.94, HBA 4, HBD 2, PSA 50.8, QED 0.63
Compound (SMILES): O=c1cc(CN2CCc3ccccc32)nc2sccn12
InChIKey: MOAWLPRKDPKASH-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 283.36, ALogP 2.32, HBA 5, HBD 0, PSA 37.61, QED 0.72
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccccc1Cl
InChIKey: AMUWUBAYGMORIC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 4.75, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1
InChIKey: NNKTWRSHPASACV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.54, ALogP 2.8, HBA 4, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): Cc1nc(-n2nnc3ccccc32)c2c3c(sc2n1)CCCC3
InChIKey: FBJFTPMVNFIJDD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.41, ALogP 3.61, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C
InChIKey: RVGGCRQPGKFZDS-AKRYRNCVSA-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 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.4
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2nc1O)N1CCCC1
InChIKey: CBNQSAKMAHNIOE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.5, ALogP 3.57, HBA 7, HBD 1, PSA 79.96, QED 0.73
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccccc2C)c1
InChIKey: VHTSKMHKLINOAO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4759 nM (pChEMBL 5.320000171661377)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): COc1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: WKJZBKCRWADDHU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 239.27, ALogP 3.21, HBA 3, HBD 0, PSA 30.82, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccccc2)cc1C
InChIKey: RLBHIGREWKWORS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.36, ALogP 3.49, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)OCc1ccccc1
InChIKey: ZXQWLUQGDWFWQT-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 404.45, ALogP 4.18, HBA 7, HBD 0, PSA 81.44, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)n1
InChIKey: UDKRKZCIIFFUBU-CMDGGOBGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.52, ALogP 3.49, HBA 7, HBD 1, PSA 118.54, QED 0.6
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1
InChIKey: MDRHTSRAVDFVGT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.43, ALogP 3.93, HBA 4, HBD 2, PSA 71.33, QED 0.7
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)C1CCCCC1
InChIKey: RJKSUFSHJKUPEX-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.32, ALogP 3.31, HBA 3, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): CC1CCCN(c2ccc3nc4ccccc4c(=O)n3n2)C1
InChIKey: GPVJMZRQOFDNNN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.36, ALogP 2.48, HBA 5, HBD 0, PSA 50.5, QED 0.65
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIKey: YQWCYYGWDGXWFA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 283.28, ALogP 2.55, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: HGFCYMKGYKNDMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.44, ALogP 4.19, HBA 4, HBD 2, PSA 63.49, QED 0.53
Compound (SMILES): CC1CN(Cc2c(O)ccc3c2oc(=O)c2ccccc23)CC(C)O1
InChIKey: PDSWZIXYNCJANZ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  2683 nM (pChEMBL 5.571000099182129)
Descriptors: MW 339.39, ALogP 3.26, HBA 5, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): Cc1n[nH]c2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc12
InChIKey: VOXLBUWOUKPRSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.15, ALogP 3.51, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): Cc1ccc(CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1
InChIKey: IGLLWSDXUQFYMI-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 333.42, ALogP 4.32, HBA 5, HBD 1, PSA 69.8, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1
InChIKey: DWLFIUXZAPCUFW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.47, ALogP 3, HBA 7, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): CC(C)C(NC(=O)CSCc1ccc([N+](=O)[O-])cc1)C(C)C
InChIKey: CQEYIXXYOGNZDA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.45, ALogP 3.62, HBA 4, HBD 1, PSA 72.24, QED 0.59
Compound (SMILES): COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1
InChIKey: ZDEZOWAOZLLYOL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.95, ALogP 5.33, HBA 7, HBD 0, PSA 57.01, QED 0.31
Compound (SMILES): O=C(O)C(=O)O.c1csc(-c2nnc(N3CCCCCC3)c3ccccc23)c1
InChIKey: BBCXTWBVXQJEIW-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 309.44, ALogP 4.74, HBA 4, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccccc1
InChIKey: BJILJJMNNNTOAK-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 436.45, ALogP 6, HBA 6, HBD 1, PSA 73.59, QED 0.32
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: VGYFEDMTCLKKJL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 395.5, ALogP 4.08, HBA 4, HBD 1, PSA 75.44, QED 0.8
Compound (SMILES): O=C(c1csc2ccccc12)n1cccn1
InChIKey: PMDFFILEMKLIDC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50  4026.33 nM (pChEMBL 5.394999980926514)
Descriptors: MW 228.28, ALogP 2.79, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Cc1cccnc1NCc1ccc(O)c2ncccc12
InChIKey: MGGAFSYXLMNOHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.32, ALogP 3.26, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): OC(COc1ccc2c(c1)CCC2)Cn1cnc2ccccc21
InChIKey: OZCCXUVVMPVMIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 2.96, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: KIKYCLDSJSLJCT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.54, ALogP 3.45, HBA 4, HBD 1, PSA 71.41, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1[N+](=O)[O-].[Br-]
InChIKey: XPMQTQRLHLGYDB-UHFFFAOYSA-M
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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 415.06, ALogP 3.6, HBA 3, HBD 0, PSA 64.09, QED 0.33
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl
InChIKey: YISKFZSATOWGGN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.83, ALogP 2.9, HBA 7, HBD 1, PSA 87.61, QED 0.78
Compound (SMILES): CCc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZEHHZNDQEGFUEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.45, ALogP 3.14, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N
InChIKey: ZKPARJRYOCRTBT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 2.99, HBA 5, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: ADLKNTFKSUFVKI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.45, ALogP 4.33, HBA 8, HBD 1, PSA 111.12, QED 0.35
Compound (SMILES): COc1ccc(CCN=C(S)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: WINOAXADKRMNER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.56, ALogP 2.67, HBA 4, HBD 1, PSA 62.21, QED 0.43
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1
InChIKey: BFKGAYAKPZQXFE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7634 nM (pChEMBL 5.119999885559082)
Descriptors: MW 298.37, ALogP 3.43, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)Nc3ccccn3)cc21
InChIKey: DGONAYXBQVRJIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.79, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): C#CCSc1nnc(-c2ccc(OC)cc2)o1
InChIKey: NPIUBZZUZQJJJE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.29, ALogP 2.47, HBA 5, HBD 0, PSA 48.15, QED 0.61
Compound (SMILES): Clc1ccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)cc1
InChIKey: ALPSMPXMGQWGAF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.83, ALogP 2.21, HBA 7, HBD 1, PSA 68.1, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: MCPFWFXITVMKRJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.29, ALogP 3.12, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CN1CCC(N(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)CC1.Cl
InChIKey: LRSJYOZXTJAUAG-ASTDGNLGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.56, ALogP 4.17, HBA 5, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)nc(C)n1
InChIKey: KVWGWLYVGGZBSZ-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 297.14, ALogP 3.62, HBA 4, HBD 0, PSA 52.08, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)N(CC)C(S)=NC1c1ccc(Cl)cc1
InChIKey: JBNDTFQCMJRWCP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.86, ALogP 3.84, HBA 4, HBD 1, PSA 41.9, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: PHEFYHKLCLQMRK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.49, ALogP 3.88, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1F
InChIKey: HIBLHRZHTNTKLJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.25, ALogP 2.99, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(-n3cnnc3)cc2n(C)c1=O
InChIKey: PGQWZOFAFURRSC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.33, ALogP 0.61, HBA 8, HBD 0, PSA 79.64, QED 0.54
Compound (SMILES): CSc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1
InChIKey: PTLGNCYKRJNXIT-CMDGGOBGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.81, ALogP 4.71, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(c3ccncc3)c3nnnn3Cc3ccccc3)CC2)c1.Cl
InChIKey: BHJSGIOZEYTCTD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.57, ALogP 3.64, HBA 7, HBD 0, PSA 62.97, QED 0.46
Compound (SMILES): Cc1cccc2cc(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)c(O)nc12
InChIKey: GKUQGTGAOFCZFJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  149.3 nM (pChEMBL 6.826000213623047)
Descriptors: MW 428.54, ALogP 4.23, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIKey: VYFNERBLMCKEOZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.85, ALogP 4.92, HBA 7, HBD 1, PSA 58.4, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NCC4CCCO4)n3)ccc21
InChIKey: HCUGIGFUDQJVOG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.51, ALogP 2.72, HBA 6, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(C)cc3)nc2C#N)cc1
InChIKey: YXCCAWHMAUXKHP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.36, ALogP 4.19, HBA 6, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): COc1cc(C)ccc1OCCOc1cc(C)ccc1Cl
InChIKey: UVAOBHSWJTXPCD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.79, ALogP 4.42, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): c1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: IPOXOECOIJKXPL-UHFFFAOYSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 309.35, ALogP 2.83, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: KLYAJBVSMYMPQE-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 311.25, ALogP 3.84, HBA 6, HBD 0, PSA 108.4, QED 0.53
Compound (SMILES): CCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)csc1C
InChIKey: JYGPYOBLNWKPSV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.52, ALogP 2.89, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cn1nccc1-c1cc(Cl)cc(Cl)c1O
InChIKey: GLPLNMOKYXFEPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.09, ALogP 3.1, HBA 3, HBD 1, PSA 38.05, QED 0.84
Compound (SMILES): C=C(C)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C
InChIKey: NBABXPOMTZGRIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.35, ALogP 3.08, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: HFDBHQAHOLCPPQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.83, ALogP 2.6, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C1c2cccc(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)c2CCN1Cc1cccnc1
InChIKey: GBZRTGXEXSITAF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 540.62, ALogP 5.24, HBA 6, HBD 0, PSA 75.1, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCC1
InChIKey: FGJJUZRLEVRCQN-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 404.44, ALogP 2.43, HBA 5, HBD 2, PSA 113.01, QED 0.76
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: JXOVWBOYGCFPBS-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 469.56, ALogP 3.82, HBA 6, HBD 1, PSA 97.83, QED 0.54
Compound (SMILES): c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)cc1
InChIKey: RWRCHUYKIHRERJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.36, ALogP 4.68, HBA 3, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1
InChIKey: AYEPUKQPOJNJTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.84, ALogP 5.32, HBA 6, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): COc1cccc(C2C3=C(O)CC(C)(C)CC3=Nc3cc4c(cc32)OCO4)c1
InChIKey: IEVWMKCKVIAPKO-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 377.44, ALogP 5.27, HBA 5, HBD 1, PSA 60.28, QED 0.77
Compound (SMILES): COCCNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WRCKYUOPLBEDJW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.42, ALogP 2.23, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1ccco1
InChIKey: FRLDJSWCDKJBTJ-OUKQBFOZSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 305.33, ALogP 4.88, HBA 4, HBD 1, PSA 51.47, QED 0.52
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc3nccnc3c2)cc1
InChIKey: QZPCJJRASLLHBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.38, ALogP 3.67, HBA 4, HBD 2, PSA 59.4, QED 0.44
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: HLEVNNJABAGEPF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 3.51, HBA 6, HBD 1, PSA 93.92, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1
InChIKey: IQPUVMJQOATHBT-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 322.46, ALogP 3.54, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(CNC(S)=Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1
InChIKey: VAYYUHAFLFNFIU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.92, ALogP 5.55, HBA 2, HBD 2, PSA 24.39, QED 0.29
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(C)c(Cl)c2)cc1
InChIKey: CJFIQZXAVGQPLU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 288.78, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCSC1=C(C#N)C2(CCCC2)C(C#N)=C(N)N1
InChIKey: RFSPZIJFFUUGKK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.37, ALogP 2.33, HBA 5, HBD 2, PSA 85.63, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: PBENBIKZRNZMNG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.35, ALogP 3.66, HBA 6, HBD 1, PSA 85.59, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)n1
InChIKey: WDQLREUWOVJLFF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.84, ALogP 4.72, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCCCN1CCc2c([nH]c3ccccc23)C1=O
InChIKey: GMTVDMHBAFKTOI-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 242.32, ALogP 2.97, HBA 1, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)C1CCCO1
InChIKey: HEVFAHVHSVMJRM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 11271 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.39, ALogP 3.48, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): c1coc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: GZMZBRODMYXZII-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.32, ALogP 4.27, HBA 4, HBD 1, PSA 42.99, QED 0.57
Compound (SMILES): Oc1nnc(Sc2ncnc3sccc23)n1CCc1ccccc1
InChIKey: PRBKAWMEOCURRY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.45, ALogP 3.38, HBA 8, HBD 1, PSA 76.72, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: GPHWKSMAPBOQQE-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76