lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2C)CC1
InChIKey: OUDJCYCHJHMRFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.62, ALogP 3.82, HBA 6, HBD 0, PSA 97.13, QED 0.59
Compound (SMILES): c1cncc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: WANGEGRFNQGOGU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.35, ALogP 4.07, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: DQGIJMOOKDUPSB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.36, ALogP 4.59, HBA 4, HBD 1, PSA 75.76, QED 0.6
Compound (SMILES): CCCC1CCC(c2ccc(OCC)cc2)=CC1=O
InChIKey: ROVBUEKBXZGKHZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 258.36, ALogP 4.25, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): S=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1
InChIKey: JBOFMTMJSSRGJR-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 288.16, ALogP 2.53, HBA 4, HBD 2, PSA 54.77, QED 0.83
Compound (SMILES): O=C1OCCC1Sc1nnc(-c2ccc(Br)cc2)o1
InChIKey: VWCCKYYBZXSZBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.19, ALogP 2.91, HBA 6, HBD 0, PSA 65.22, QED 0.8
Compound (SMILES): CCOc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChIKey: CJWZEJBAZIUQNX-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 268.32, ALogP 2.71, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)C=CC3=O)ccc2Cl)cc1C
InChIKey: QEDKUJMGQFOTIU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.79, ALogP 3.64, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CCl)n2)c1C
InChIKey: UXJDIALRLMIANN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 2072 nM (pChEMBL 5.679999828338623)
Descriptors: MW 263.73, ALogP 2.55, HBA 5, HBD 2, PSA 76.72, QED 0.83
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)n2nc(N)nc2n1
InChIKey: ISLNRDBSNQKMLC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.7, ALogP 2.34, HBA 5, HBD 1, PSA 69.1, QED 0.73
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: VOICWFJSMQWBJD-ZSOIEALJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.36, ALogP 3.35, HBA 6, HBD 1, PSA 126.24, QED 0.38
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2)c(C)c1O
InChIKey: PWGVUHPMXRYALX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.3, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: VBUFEYZCVBBRCN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.42, ALogP 4.26, HBA 5, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: TUBFLBWKCLRFTE-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC
InChIKey: LIFGQVFZCIHISM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1262.73 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.53, ALogP 4.85, HBA 8, HBD 2, PSA 110.26, QED 0.47
Compound (SMILES): C[C@H]1CC(C)(C)C[C@@](OCCN2CCCCC2)(c2ccccc2)C1
InChIKey: SEINAULMIKRPHQ-SIKLNZKXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.53, ALogP 5.23, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): N#Cc1ccc(C2=Nc3c(c(=O)[nH]c(=O)n3Cc3ccco3)C(C(F)(F)F)(C(F)(F)F)N2)cc1
InChIKey: CKYDEVZNNNLHGK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.33, ALogP 3.05, HBA 7, HBD 2, PSA 116.18, QED 0.56
Compound (SMILES): CCCn1c(NC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIKey: XBLUXDRZFREBQD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.24, ALogP 4.46, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CN=C(S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccs1
InChIKey: IFJCCPHFKOCIFW-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 377.97, ALogP 5.15, HBA 2, HBD 2, PSA 31.39, QED 0.36
Compound (SMILES): CN(C)c1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1
InChIKey: JXNSKSRSHWHDBH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 342.4, ALogP 1.72, HBA 5, HBD 3, PSA 94.56, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: DZJAAIBZJJPNCS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2741 nM (pChEMBL 5.559999942779541)
Descriptors: MW 303.39, ALogP 3.67, HBA 4, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIKey: JWBPRZWEKRGVEE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.4, ALogP 4.76, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])c(C)c1
InChIKey: JMNHNKIYUIGERQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 2.77, HBA 6, HBD 1, PSA 99.93, QED 0.34
Compound (SMILES): O=C(Nc1ccc2nc(S)sc2c1)Nc1ccccc1F
InChIKey: XXZCEVYIMOVDGT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.39, ALogP 4.37, HBA 4, HBD 3, PSA 54.02, QED 0.61
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: YAMTZUZWURNHAX-MFOYZWKCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 408.42, ALogP 4.65, HBA 6, HBD 2, PSA 136.93, QED 0.64
Compound (SMILES): Oc1c(C(Nc2nccs2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
InChIKey: MPZSZIQKQCFESF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.41, ALogP 5.62, HBA 5, HBD 2, PSA 58.04, QED 0.47
Compound (SMILES): O=C1CS[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIKey: KQEPIRKXSUIUTH-HNNXBMFYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.23, ALogP 4.77, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=c1c2c(-c3cccs3)csc2[nH]c(=S)n1-c1ccccc1
InChIKey: QPGZFTYZRQKKPE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.47, ALogP 4.84, HBA 5, HBD 1, PSA 37.79, QED 0.53
Compound (SMILES): Fc1ccccc1Cn1nnc2c(-n3ccnc3)ncnc21
InChIKey: NKJLOSQOHWZOFY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.28, ALogP 1.59, HBA 7, HBD 0, PSA 74.31, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1N=C(S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2nc1O
InChIKey: XAPMWHUHZOIITF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 531.59, ALogP 5.08, HBA 8, HBD 2, PSA 102.71, QED 0.15
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: XKRBHZWWSRIWNU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.57, ALogP 3.26, HBA 7, HBD 1, PSA 101.49, QED 0.58
Compound (SMILES): O=C(/C=C/NNC(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: LDCKAQOCZKSAMO-ZHACJKMWSA-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 345.2, ALogP 3.08, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): COc1ccc(N=Nc2ccc(O)c3ncccc23)cc1
InChIKey: LEJMWBSDWKDHTF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): O=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O
InChIKey: IKIIZLYTISPENI-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 446.36, ALogP 0.14, HBA 10, HBD 6, PSA 187.12, QED 0.3
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: DGSFFYVACCJJGR-PDGQHHTCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.38, ALogP 3.43, HBA 4, HBD 1, PSA 59.28, QED 0.75
Compound (SMILES): CCN(CCO)c1ccc(NC(S)=Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIKey: HRMZQOUJHFNTJQ-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.58, ALogP 2.78, HBA 5, HBD 3, PSA 85.24, QED 0.35
Compound (SMILES): CCCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIKey: KOROJKBANUBTJZ-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 346.48, ALogP 4.21, HBA 6, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: YAFDEWQUILBWAG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.54, ALogP 3.21, HBA 7, HBD 1, PSA 107.31, QED 0.45
Compound (SMILES): CCCCSCc1nc2nc(Cl)c(Cl)nc2[nH]1
InChIKey: BYEDVHQRAJNRIW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 291.21, ALogP 3.69, HBA 4, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CCCN1C(=O)/C(=C\C=C2/C=CN(CC)c3ccccc32)SC1=S
InChIKey: RWSCJXNIPLBNBL-QWGLIZDWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.52, ALogP 4.58, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: VCQWDYKZRKWDIA-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9590 nM (pChEMBL 5.01800012588501)
Descriptors: MW 367.11, ALogP 3.38, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): O=C(CSc1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: KFTZZLDBWQGNMI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.52, ALogP 4.93, HBA 4, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C=CC3=O)c2)cc1
InChIKey: ACSISLCYYDRVIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(OC)c(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c1
InChIKey: KGQJLAIHMDJSIK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.45, ALogP 3.03, HBA 8, HBD 1, PSA 73.67, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)CC1
InChIKey: FPIFIFVQRYPQHA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.04, ALogP 3.5, HBA 8, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=c1nc(Nc2cccc(Cl)c2)oc2cc(Cl)oc(=O)c12
InChIKey: YBBCXMKGFBMRLJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.11, ALogP 3.19, HBA 6, HBD 1, PSA 85.34, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(Cl)c(C(F)(F)F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MKTQXJWTFMHXRG-UADVTRIOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 694.15, ALogP 6.49, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c(sc4ccccc43)c2=O)cc1
InChIKey: YKSDHBFUENNGJF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.57, ALogP 4.91, HBA 7, HBD 1, PSA 77.13, QED 0.29
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: MUTYXMBDDZHSDQ-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 254.26, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: AEKDHPBYUMXAPF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 434.54, ALogP 1.58, HBA 6, HBD 2, PSA 97.13, QED 0.7
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: CRYANKNOHVGTIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.94, ALogP 2.28, HBA 7, HBD 0, PSA 92.7, QED 0.64
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2nn1CC
InChIKey: MQTYECCKJMFZKP-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.39, ALogP 4.28, HBA 5, HBD 1, PSA 65.38, QED 0.63
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCc1cccs1
InChIKey: PCEZBJKDSDBHSH-XYOKQWHBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.35, ALogP 1.59, HBA 6, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c2c(O)ccc(C(=O)c3ccccc3)c12
InChIKey: KFXUIMHIDKSHLH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.42, ALogP 5.02, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1
InChIKey: XTPOZVLRZZIEBW-ADOMEBDSSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.41, ALogP -0.33, HBA 10, HBD 5, PSA 151.57, QED 0.36
Compound (SMILES): CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccc(Cl)s4)c3)nn2)CC1
InChIKey: SOZWOIMYVDNGKS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449, ALogP 4.9, HBA 6, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc(Cl)cc1
InChIKey: QDGQTXBPNSQZQV-OWBHPGMISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.83, ALogP 4.47, HBA 4, HBD 1, PSA 69.27, QED 0.65
Compound (SMILES): S=c1nc(C23CC4CC(CC(C4)C2)C3)nc2sccn12
InChIKey: WGXOMZOBLHHMHZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.46, ALogP 3.99, HBA 5, HBD 0, PSA 30.19, QED 0.75
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FMBUZPGJJBXISO-VQSQZBBWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 601.7, ALogP 2.65, HBA 8, HBD 2, PSA 121.54, QED 0.36
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1
InChIKey: BDCWLBSUEWRGBS-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 455.34, ALogP 4.72, HBA 7, HBD 0, PSA 73.81, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: VYDIGHPOFMPCJD-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 251.28, ALogP 4.06, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): O=C1c2ccccc2SCC12COC(c1cccc(C(F)(F)F)c1)OC2
InChIKey: RKUTZMOUEHOTGF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.39, ALogP 4.73, HBA 4, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1
InChIKey: WGVDZIQTPGVFGG-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 381.82, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=S
InChIKey: DIMYFVJBNJDTGT-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 313.43, ALogP 2.82, HBA 2, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): CCC1=NNc2cccc3c(OC)ccc1c23
InChIKey: OSHYRZXUHGNKMW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 2151 nM (pChEMBL 5.670000076293945)
Descriptors: MW 226.28, ALogP 3.39, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): Sc1n[nH]c(-c2ccccc2Br)n1
InChIKey: SVLYSRWJOIGDAY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.13, ALogP 2.52, HBA 3, HBD 2, PSA 41.57, QED 0.77
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)s1
InChIKey: CGMLZKYUYHXVSI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.43, ALogP 3.73, HBA 6, HBD 2, PSA 87.72, QED 0.74
Compound (SMILES): [Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]
InChIKey: FNYZFZRGBBCWBI-UHFFFAOYSA-L
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: MYUBFGDENWXBAM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 2107 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.46, ALogP 4.34, HBA 5, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: ACGDRRDSLODENT-CWBXHPNXSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.49, ALogP 2.83, HBA 7, HBD 0, PSA 96.35, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)cc1C
InChIKey: RGUGPYBGFLDYNY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3919.91 nM (pChEMBL 5.409999847412109)
Descriptors: MW 338.82, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: IKJTZKNHFLIDBB-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 425.59, ALogP 3.67, HBA 9, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): COC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)o1
InChIKey: QKTQJRJQYUPDPT-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 313.38, ALogP 4.22, HBA 5, HBD 0, PSA 52.33, QED 0.53
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: WECIZJXZKLDXGM-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 393.5, ALogP 2.44, HBA 8, HBD 1, PSA 83.2, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: PXFPHYKTIIVKCW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.44, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc(OC)c1OC
InChIKey: LYUOFPHCCSWVLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.31, ALogP 5.04, HBA 8, HBD 1, PSA 108.85, QED 0.38
Compound (SMILES): COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)n2)cc1.O=C(O)C(=O)O
InChIKey: RQBAHTOZTOZSNG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.42, ALogP 5.18, HBA 5, HBD 0, PSA 45.67, QED 0.45
Compound (SMILES): Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1
InChIKey: MUMLJJBCDLNKTP-LCYFTJDESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.33, ALogP 4.03, HBA 3, HBD 1, PSA 35.82, QED 0.82
Compound (SMILES): O=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: IOARIYKAASODPP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.64, ALogP 4.88, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)cccc3nc2-1.Cl
InChIKey: LYLOFHMTQZERLJ-FTBISJDPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.43, ALogP 0.98, HBA 8, HBD 3, PSA 136.54, QED 0.42
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NATPEGQTQIDEOV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.34, ALogP 2.49, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1CO[C@H](C(F)(F)F)O[C@@H]1c1ccccc1O
InChIKey: ZWAVGFSZMACJHA-PMNBYGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.36, ALogP 4.19, HBA 4, HBD 2, PSA 75.99, QED 0.55
Compound (SMILES): O=C(O)CCCCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccsc2c1=O
InChIKey: IXLKDVXAFJSTNQ-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 448.52, ALogP 3.49, HBA 9, HBD 3, PSA 129.72, QED 0.14
Compound (SMILES): CC(C)C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: VRHNANJHHIYHQJ-GXDHUFHOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.44, ALogP 3.4, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1
InChIKey: FHNDMCFHJROFJM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.54, ALogP 2.83, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): CC(C)COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: LFMPMDRETAJZCQ-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 324.33, ALogP 2.98, HBA 5, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(Br)cc2)c(S(=O)(=O)c2ccccc2)s1
InChIKey: HZCMSNQOGYUVRR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.3, ALogP 3.99, HBA 5, HBD 1, PSA 73.05, QED 0.73
Compound (SMILES): O=C(Nc1nc(=O)c2ccccc2s1)c1ccc(Cl)cc1
InChIKey: CQASXSIEHUPIOS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.77, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Sc1nnc(C2CC2)n1Cc1ccco1
InChIKey: YXIWUVAHHVRXPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 221.28, ALogP 2.09, HBA 5, HBD 1, PSA 43.85, QED 0.81
Compound (SMILES): Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1
InChIKey: DNLKOEUEKMHMGC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.46, ALogP 4.58, HBA 6, HBD 0, PSA 61.44, QED 0.36