lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCN(C(=O)Nc1ccccc1)C(C)c1cccs1
InChIKey: PRCYZHCHUSVQNX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 20295.35 nM (pChEMBL 4.690000057220459)
Descriptors: MW 316.47, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1)c1ccco1
InChIKey: ULWDBWHXYUCIPU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.28, ALogP 3.29, HBA 6, HBD 2, PSA 127.62, QED 0.54
Compound (SMILES): Cn1nnnc1NCc1c(F)cccc1Cl
InChIKey: VSDCIULKKGWKEH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.66, ALogP 1.61, HBA 5, HBD 1, PSA 55.63, QED 0.89
Compound (SMILES): Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2NC(=O)c2ccccn2)cc1
InChIKey: XCGZZWLZVSIIFJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.42, ALogP 4.55, HBA 5, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CCC(=O)O
InChIKey: LFEISPLBSPYFNH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.35, ALogP 2.29, HBA 5, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIKey: MSQHJQRSGCIMCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.29, ALogP 2.49, HBA 5, HBD 2, PSA 101.7, QED 0.5
Compound (SMILES): C=CCSc1nc2c(c(=N)n1CC=C)C1CCCC1S2
InChIKey: VUVUFASFNOEOCF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.47, ALogP 3.57, HBA 5, HBD 1, PSA 41.67, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCCN1CCN(c2cccc(C)c2C)CC1
InChIKey: UFSCBEIKKIAHNC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.61, ALogP 3.58, HBA 5, HBD 1, PSA 57.58, QED 0.52
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1
InChIKey: MYSCVOOQVVDIAK-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 452.58, ALogP 3.05, HBA 8, HBD 0, PSA 74.69, QED 0.59
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: USFFLMZLMGWCTL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.24, ALogP 4.56, HBA 4, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1O
InChIKey: ZFUKWTCEXLVUQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.53, ALogP 3.84, HBA 5, HBD 2, PSA 99.6, QED 0.62
Compound (SMILES): Nc1cc(O)nc(SCc2nc3ccccc3n2Cc2ccccc2)n1
InChIKey: JACRPNDPBIJUJU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.45, ALogP 3.45, HBA 7, HBD 2, PSA 89.85, QED 0.42
Compound (SMILES): c1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIKey: JBVCEBBXSZWYMY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.4, ALogP 3.51, HBA 6, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O
InChIKey: BBQUYTRIRNUYGJ-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 304.44, ALogP 3.89, HBA 5, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n2nc(C)nc2c2ccccc21
InChIKey: DFSFHVXNVXSAPX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.82, ALogP 2.65, HBA 7, HBD 1, PSA 90.52, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1Nc1ccccc1)=NC1(CCCCC1)N=2
InChIKey: QBBSUSGXTURGDV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.37, ALogP 3.25, HBA 5, HBD 1, PSA 79.89, QED 0.7
Compound (SMILES): O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1
InChIKey: UMIZGYKUUFZMGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.29, ALogP 5.38, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): COc1cc(-c2nnc(CSc3nnc(Nc4ccc(C(C)C)cc4)s3)o2)cc(OC)c1OC
InChIKey: RAIOPVNVVOYZBU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.62, ALogP 5.77, HBA 11, HBD 1, PSA 104.42, QED 0.27
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3ccccc3O)CC2)c(C)s1
InChIKey: JYZOFQKVYYSUSF-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 352.48, ALogP 2.58, HBA 5, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1
InChIKey: SPGSGJRWIYOHPP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.94, ALogP 3.07, HBA 9, HBD 1, PSA 114.8, QED 0.34
Compound (SMILES): CSc1nc(Sc2ccccc2)c2ccccc2n1
InChIKey: USQDUVMGYXEQIR-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 284.41, ALogP 4.5, HBA 4, HBD 0, PSA 25.78, QED 0.4
Compound (SMILES): N#Cc1cnn2c(-c3ccccc3)ccnc12
InChIKey: JEIMLAZQABXLEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 220.24, ALogP 2.27, HBA 4, HBD 0, PSA 53.98, QED 0.63
Compound (SMILES): CCc1cccc2c(C(=O)CSc3nncn3-c3ccccc3OC)c[nH]c12
InChIKey: YEWDAPWVIYVWDC-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 392.48, ALogP 4.29, HBA 6, HBD 1, PSA 72.8, QED 0.38
Compound (SMILES): COc1ccc(-c2noc(-c3cccs3)n2)cc1OC
InChIKey: QVNVLXWIMKMRFP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.33, ALogP 3.48, HBA 6, HBD 0, PSA 57.38, QED 0.74
Compound (SMILES): Cc1ccc(OCCSCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1
InChIKey: QDIASWZDPXRZOM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.97, ALogP 5.46, HBA 6, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: USBIXQBASMFOEO-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 3.67, HBA 6, HBD 1, PSA 97.6, QED 0.48
Compound (SMILES): CC(=O)Nc1ccccc1N(CC(O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIKey: JYQZSPGFIJFHSL-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 527.65, ALogP 5.32, HBA 5, HBD 2, PSA 91.64, QED 0.29
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C4CCCCC4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: WZHWARRFZKMLCQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.6, ALogP 3.77, HBA 6, HBD 0, PSA 64.01, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)c3ccccc3n2)cc1
InChIKey: BZLIRTVSSZZWBW-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 420.51, ALogP 4.71, HBA 5, HBD 0, PSA 68.73, QED 0.52
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: WFJYRTLNZNDOOH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.87, ALogP 2.93, HBA 7, HBD 1, PSA 85.57, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nsc(Cl)c1Cl
InChIKey: GNZYHWLPACASRA-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 291.13, ALogP 3.84, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(SCc3ccccn3)nn2)c1
InChIKey: ZCCYIEJALOJANJ-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 324.37, ALogP 3.74, HBA 6, HBD 0, PSA 81.81, QED 0.4
Compound (SMILES): CCOC(=S)SCC(=O)Nc1nc(C)c(C)s1
InChIKey: KLXPSPAVOPNDDU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.44, ALogP 2.75, HBA 6, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CC(C)(C)C
InChIKey: HHLLFMRXGOHNAH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.39, ALogP 2.85, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=S)NC(=O)c1ccco1
InChIKey: ZQQCCDHSECLZSD-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 = 28190 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.38, ALogP 2.21, HBA 7, HBD 2, PSA 99.03, QED 0.62
Compound (SMILES): c1ccc(N2CCN(c3ccccc3)C2c2ccncc2)cc1
InChIKey: LUVSFCHOGNWQOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.39, ALogP 4.11, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccs1
InChIKey: OFLBCXMJRFVYFY-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 378.45, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: YBMKXRKQCGDMHN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.46, ALogP 3.21, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): CCn1ccc(-c2ccccc2)c(C#N)c1=O
InChIKey: FUFKFSVXLFTGSP-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 224.26, ALogP 2.41, HBA 3, HBD 0, PSA 45.79, QED 0.79
Compound (SMILES): O=C1CC2C(=O)NCCN2C(NC(=O)c2ccc(Cl)cc2)=N1
InChIKey: CTYXHTRYLBPKAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.74, ALogP 0.16, HBA 4, HBD 2, PSA 90.87, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)o1
InChIKey: NOIWWNLVVZJJLD-CMDGGOBGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.33, ALogP 2.56, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): O=C(N=Nc1c(O)n(Cc2ccccc2)c2ccccc12)c1cc2ccccc2cc1O
InChIKey: ZWSBBYODLRMEQN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.46, ALogP 6.18, HBA 5, HBD 2, PSA 87.18, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NNC(=O)COc1ccccc1
InChIKey: YKQPAHZGLPQENJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 293.32, ALogP 0.13, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1
InChIKey: HFPSVKHYDRNUPJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.43, ALogP 3.59, HBA 6, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): Cc1c(Cl)cccc1NC(S)=NCCC(C)C
InChIKey: HRVAOEIHXVWEDU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.83, ALogP 4.39, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cc1cnnc2ccc3c(no[n+]3[O-])c12
InChIKey: DUPOJEFGKLHECH-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 202.17, ALogP 0.71, HBA 5, HBD 0, PSA 78.75, QED 0.5
Compound (SMILES): Nc1nc(Cl)cc(N2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)n1
InChIKey: INVJQALBOFMPJQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.29, ALogP 4.14, HBA 5, HBD 2, PSA 83.72, QED 0.66
Compound (SMILES): Sc1nnc(CSCCOc2ccccc2)o1
InChIKey: HVKUSVHBPOMZMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.36, ALogP 2.67, HBA 6, HBD 1, PSA 48.15, QED 0.64
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)/C=C/c1ccccc1
InChIKey: VYNREGBCJONZLN-JLHYYAGUSA-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 400.5, ALogP 3.52, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1Cc1ccco1)OCCO3
InChIKey: FYYBXJGSTKVGLM-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 490.55, ALogP 3.6, HBA 11, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Fc1ccccc1COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIKey: BKUQPNPDEHRGAL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.38, ALogP 4.25, HBA 5, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): CCCSC1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1
InChIKey: OMADMUBSMKGNOP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.42, ALogP 3.11, HBA 5, HBD 2, PSA 85.63, QED 0.83
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: AGGLAQXCYIWOSQ-QGOAFFKASA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54648 nM (pChEMBL 4.26200008392334)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C)nc3c(-c4ccccc4)cnn23)cc1
InChIKey: DNXIOVRFAHLVLH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.38, ALogP 4.38, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c(N)n1
InChIKey: GIPWSAVGTCOAIJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.82, ALogP 2.4, HBA 7, HBD 2, PSA 98.2, QED 0.7
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccc([N+](=O)[O-])cc32)c(=O)n1Cc1ccco1
InChIKey: YQAKGWFAZHPDFQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.48, ALogP 3.82, HBA 10, HBD 0, PSA 117.47, QED 0.14
Compound (SMILES): O=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)nc1
InChIKey: BXTANDCLSDKDFO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.6, ALogP 3.73, HBA 4, HBD 0, PSA 48.42, QED 0.47
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c1
InChIKey: QVGAABABNHIXCZ-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 402.84, ALogP 5.51, HBA 3, HBD 2, PSA 79.29, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
InChIKey: WQTGYDDIUWXLHC-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 329.47, ALogP 3.69, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCC3)o2)cc1
InChIKey: QPAWGZIHMIOEBW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 2.5, HBA 5, HBD 0, PSA 76.82, QED 0.83
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1
InChIKey: IEBCDBFQYCBXAO-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 434.51, ALogP 2.27, HBA 7, HBD 0, PSA 97.09, QED 0.64
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)c3ccc4c(c3)OCO4)n2)c1
InChIKey: SEPLWLICYNRADJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.41, ALogP 3.81, HBA 7, HBD 1, PSA 78.91, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nc3ccc[nH]c-3n2)c1
InChIKey: VCADMSODVCOQGC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.38, ALogP 2.9, HBA 6, HBD 1, PSA 77.1, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cccn3C)SC2=S)cc1
InChIKey: CAPJZBRXIXDIIY-UVTDQMKNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.46, ALogP 2.88, HBA 5, HBD 1, PSA 54.34, QED 0.68
Compound (SMILES): C#CCNC(=O)/C=C/c1ccc(C)cc1
InChIKey: HLMXJGQAJLNITE-CMDGGOBGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 199.25, ALogP 1.76, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccc(N4CCOCC4)cc3N3CCOCC3)cc12
InChIKey: VNDNVESSVITNOH-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 535.65, ALogP 4.52, HBA 8, HBD 1, PSA 71.86, QED 0.39
Compound (SMILES): CCCCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: SGXJWRAKXCAFPR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.49, ALogP 2, HBA 7, HBD 0, PSA 65.06, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc2c(c1)OCCO2
InChIKey: WLIDUMKMPNMKON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.52, ALogP 2.39, HBA 7, HBD 2, PSA 127.18, QED 0.5
Compound (SMILES): OC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1
InChIKey: VKLJPGAHSLIQKH-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.87, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1Cn1cccn1
InChIKey: LHPRJRLAFOIXGB-QGOAFFKASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.46, ALogP 4.49, HBA 4, HBD 0, PSA 44.12, QED 0.75
Compound (SMILES): CCc1noc(N)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: YNXKJVFDOINIGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.69, ALogP 2.86, HBA 4, HBD 2, PSA 81.15, QED 0.91
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CC3COCCO3)C(=O)c3ccco3)cc2c1
InChIKey: ZUCSGNRVKHPOKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.44, ALogP 2.99, HBA 7, HBD 1, PSA 94.26, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: NBZCDNPZCJITJQ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 314.34, ALogP 3.92, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Cc1cc(C)n2cc(-c3ccc(Cl)cc3)c(C(=O)O)c2n1
InChIKey: JBQMLOWLXLEWKA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.97, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/N1CC2CC(C1)c1cccc(=O)n1C2
InChIKey: FACKTZFIIFHBED-SFQUDFHCSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  10590.7 nM (pChEMBL 4.974999904632568)
Descriptors: MW 406.4, ALogP 2.02, HBA 8, HBD 0, PSA 107.04, QED 0.33
Compound (SMILES): CCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1
InChIKey: PRKSXGHQYAFPPY-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 349.37, ALogP 2.94, HBA 5, HBD 0, PSA 56.89, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)c(C)c1
InChIKey: ODGCTXSSNGDTCW-JCMHNJIXSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.5, ALogP 4.89, HBA 4, HBD 2, PSA 101.34, QED 0.39
Compound (SMILES): CCCCCCCOC1(c2ccccc2)OC(=O)c2ccccc21
InChIKey: KHSAIRWSAIACLJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.42, ALogP 5.05, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(Cl)cc1
InChIKey: YVEOEBNKTNAWKZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 307.69, ALogP 2.32, HBA 6, HBD 1, PSA 86.48, QED 0.94
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: OCRFCYGZZDMQJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.62, ALogP 5.87, HBA 4, HBD 0, PSA 50.5, QED 0.34
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(Cl)c2)c(=O)n(C)c(=O)n1C
InChIKey: KHWNYNVSDAZDOB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.79, ALogP 0.85, HBA 6, HBD 1, PSA 90.17, QED 0.89
Compound (SMILES): CCOc1ccccc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIKey: RYCATPIUCIAASG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.65, ALogP 4.72, HBA 5, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIKey: DDVIUSOZXLGSJN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.42, ALogP 3.3, HBA 8, HBD 0, PSA 79.38, QED 0.49
Compound (SMILES): O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1cccc(Br)c1
InChIKey: DDEATMGLBPBDDQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.19, ALogP 2.92, HBA 6, HBD 1, PSA 107.77, QED 0.43
Compound (SMILES): O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1cccs1
InChIKey: VPNLQGVNVIVIQW-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 360.82, ALogP 4.61, HBA 5, HBD 0, PSA 56.51, QED 0.38
Compound (SMILES): Cc1ccc(C(C#N)c2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: GUKLNCCRZXVGHO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.37, ALogP 5.02, HBA 2, HBD 0, PSA 40.86, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)ccc1Cl
InChIKey: RBQNKXIGWOKQSS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 351.77, ALogP 3.14, HBA 6, HBD 0, PSA 95.1, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1
InChIKey: GMRGQNMQECITFA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 453.61, ALogP 4.46, HBA 5, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cc3cccc(C)c3nc2O)c2ccccc2)cc1
InChIKey: LJFPBQUUYGNYGL-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 418.52, ALogP 4.95, HBA 4, HBD 1, PSA 70.5, QED 0.5
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: ODEGUFVMNIDHPZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.49, ALogP 2.75, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1
InChIKey: KABXZKHLNRPNTQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.41, ALogP 4.71, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): COc1ccc2nc(SCC(=O)NN)cc(C)c2c1
InChIKey: JJVTWQSDQIMXRW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 277.35, ALogP 1.63, HBA 5, HBD 2, PSA 77.24, QED 0.38