lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(n2c(=S)[nH]c3cc(OCC)c(OCC)cc3c2=O)CC1
InChIKey: HZMFKEVDIQKVKL-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 3.65, HBA 7, HBD 1, PSA 85.79, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: VROGVPXXMGXJMY-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 498.52, ALogP 3.91, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): C=CCNC(=S)Nc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HSNXMUNSHASGIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.3, ALogP 5.08, HBA 3, HBD 3, PSA 62.39, QED 0.49
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ncccn2)CC1
InChIKey: ZGJMVGYPXVLMFS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.52, ALogP 1.23, HBA 6, HBD 0, PSA 86.71, QED 0.75
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: AXZJJVZRNPAVBD-FMIVXFBMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.4, ALogP 2.48, HBA 7, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): Cc1c(C(=O)NN=C(S)NCc2ccc(Cl)cc2)oc2ccccc12
InChIKey: UXNVOHMFTBZTLD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2171 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.87, ALogP 4.12, HBA 3, HBD 3, PSA 66.63, QED 0.28
Compound (SMILES): Cc1ccc(SCc2cn3cccnc3n2)cc1
InChIKey: MBJSSVHDSDCVLX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.35, ALogP 3.33, HBA 4, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: QLOIGUYYUXHAGZ-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 525.42, ALogP 5.17, HBA 5, HBD 3, PSA 92.35, QED 0.25
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2nnc(-c3ccccc3)o2)c1C#N
InChIKey: QCIYBLDHHUKDNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 490.59, ALogP 6.95, HBA 7, HBD 0, PSA 84.83, QED 0.23
Compound (SMILES): Oc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1
InChIKey: VIGMYCZZSBRQGU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.47, ALogP 3.84, HBA 5, HBD 2, PSA 53.32, QED 0.71
Compound (SMILES): CCC(C)N(C(=O)CSc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1
InChIKey: IOWHIZXDEYANGE-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 398.55, ALogP 2.55, HBA 5, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: LHUIZUDXTZMSSR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.49, HBA 6, HBD 1, PSA 83.1, QED 0.73
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: SJGVNEZGLOHNLN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.39, ALogP 4.15, HBA 6, HBD 2, PSA 93.67, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccccc1
InChIKey: FSNCVOSWFWHNFL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.42, ALogP 4.22, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): Cc1cc(C(C#N)c2cccc(Cl)c2)n2ncnc2n1
InChIKey: BHVNSHKJUIVDRQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.72, ALogP 2.74, HBA 5, HBD 0, PSA 66.87, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C
InChIKey: ZPIKLUHIKLLEIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.94, ALogP 5.98, HBA 4, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CCCCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21
InChIKey: WEAACNKSQNGWGC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 404.51, ALogP 3.99, HBA 4, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccco3)ccc21
InChIKey: AXQQFZXXDMKHJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.36, ALogP 0.95, HBA 6, HBD 1, PSA 86.24, QED 0.77
Compound (SMILES): COC(=O)c1cc(NC(=O)CC2NC3CCCCC3NC2=O)cc(C(=O)OC)c1
InChIKey: YGZSNFKLHOULJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.44, ALogP 0.99, HBA 7, HBD 3, PSA 122.83, QED 0.63
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: YSRJEAPZJPLNMJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.37, ALogP 0.93, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): O=C1CC(N(O)C2CC(=O)N(Cc3ccccc3)C2=O)C(=O)N1Cc1ccccc1
InChIKey: GVBQOTCXBBYAAQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.43, ALogP 1.33, HBA 6, HBD 1, PSA 98.23, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1
InChIKey: ZHPGZABDDIMAKH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.4, ALogP 4.41, HBA 4, HBD 1, PSA 64.24, QED 0.54
Compound (SMILES): COc1cc(/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])ccc1O
InChIKey: UJJHEUVQCGDQCV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 3.01, HBA 6, HBD 1, PSA 90.54, QED 0.48
Compound (SMILES): Clc1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1
InChIKey: FEXPLGPKTJVGOT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.83, ALogP 3.47, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: CGILCZLHXDCKNG-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(c2[nH]cnc3c4c(OC)cccc4nc2-3)CC1
InChIKey: OVUZBZUUJAVDTO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP 2.85, HBA 6, HBD 1, PSA 80.34, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)c1
InChIKey: WDSCQUQZYRPBKY-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.89, ALogP 3.51, HBA 7, HBD 1, PSA 107.48, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)c(Cl)c1
InChIKey: JEOAQTNLXBCMAF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.78, ALogP 3.28, HBA 5, HBD 1, PSA 69.85, QED 0.69
Compound (SMILES): c1cnc(N2CC3(CCNCC3)C2)nc1
InChIKey: PSSHFACNLAZRIA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 204.28, ALogP 0.67, HBA 4, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): COCCNc1cc(-c2c(C)noc2C)ncn1
InChIKey: UNAAQHXKEXDVRO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.29, ALogP 1.81, HBA 6, HBD 1, PSA 73.07, QED 0.81
Compound (SMILES): CC(=O)Nc1ccccc1-c1ccc(C)o1
InChIKey: REEIYYVUURDSNG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 215.25, ALogP 3.21, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: BBVWETJWNFPMLE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.47, ALogP 2.55, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1CN1CCOCC1
InChIKey: BVZSXEHECAAMQQ-RGEXLXHISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 363.46, ALogP 3.74, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cccc2c1OCC(C(=O)Nc1nccs1)=C2
InChIKey: OZNUADHBPPDVII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.33, ALogP 2.57, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(Nc3ccc(F)cc3)n2)cc1
InChIKey: IDQBMFOGOQZSNT-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.37, ALogP 3.77, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21
InChIKey: VQYGCWJRNYIKIZ-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 463.58, ALogP 3.48, HBA 8, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): Sc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: NABFUHYMFWBMGY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.38, ALogP 3.85, HBA 5, HBD 1, PSA 38.92, QED 0.69
Compound (SMILES): CCOc1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1
InChIKey: QFWPQQWPYPGYHI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.46, ALogP 3.82, HBA 6, HBD 1, PSA 83.89, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccccc2)c2nnnn2CCc2ccccc2)CC1.Cl
InChIKey: HWIRKJDDCDHNIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.58, ALogP 3.84, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CCCCC(=O)NC(c1ccco1)c1c(O)ccc2ccccc12
InChIKey: POOWNGNRDKDSLB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.39, ALogP 4.53, HBA 3, HBD 2, PSA 62.47, QED 0.7
Compound (SMILES): CCSc1nnc(-c2ccc(Cl)cc2)c2ccccc12
InChIKey: RDAVMTSRFXQOEB-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.81, ALogP 5.06, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1cnc(N2CCOCC2)c2ccccc12
InChIKey: KYVWEXGFXYIHIL-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.89, ALogP 4.29, HBA 5, HBD 1, PSA 63.69, QED 0.69
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)Oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: PONGNPPYDHAMDV-HAVVHWLPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.49, ALogP 3.34, HBA 5, HBD 0, PSA 65.98, QED 0.56
Compound (SMILES): COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(C)cc3)C2)cc1
InChIKey: GBQJULDGAPZMKR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.52, ALogP 4.26, HBA 6, HBD 0, PSA 67.68, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2
InChIKey: PYWYBTRACMRUQV-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 712.84, ALogP 6.2, HBA 10, HBD 0, PSA 106.51, QED 0.13
Compound (SMILES): Cc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2s1
InChIKey: VWEGPPZTKXKAKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): O=C(Nc1ncccc1O)c1ccc2c(c1)OCCO2
InChIKey: ZWJYBFNUERXMHM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67476 nM (pChEMBL 4.171000003814697)
Descriptors: MW 272.26, ALogP 1.81, HBA 5, HBD 2, PSA 80.68, QED 0.87
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc23)CC1
InChIKey: WFJCANPJJSXSAA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.49, ALogP 4.34, HBA 7, HBD 1, PSA 75.38, QED 0.55
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2
InChIKey: DNFASSXKWVVUKK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.46, ALogP 2.45, HBA 7, HBD 1, PSA 90.41, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)CC1.Cl
InChIKey: PFTPJQFRYZMBLR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 594.16, ALogP 4.01, HBA 8, HBD 0, PSA 103.36, QED 0.37
Compound (SMILES): COc1ccccc1C1=Nc2cccc3cccc(c23)N1
InChIKey: JITPQYBZBLIATE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): CC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1
InChIKey: BOFBRFGLVZDACG-LDADJPATSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  55990 nM (pChEMBL 4.251999855041504)
Descriptors: MW 320.35, ALogP 3.42, HBA 4, HBD 0, PSA 58.97, QED 0.49
Compound (SMILES): CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)c2c1
InChIKey: XDWFXTVNNUHIJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.55, ALogP 5.1, HBA 5, HBD 2, PSA 115.19, QED 0.52
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2C)c1
InChIKey: OTDMQYKIKSBIRR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.58, ALogP 5.03, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCC(=O)N(C)C)ccc12
InChIKey: QLDPXYLDLCRQSH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.3, ALogP 1.88, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1
InChIKey: UXSGVKXBYFPYIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.46, ALogP 4.1, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCOC(=O)Cc1n[nH]c2c1C(c1ccoc1)C(C#N)=C(N)O2
InChIKey: BRHXWARPMRFBJU-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 314.3, ALogP 1.33, HBA 7, HBD 2, PSA 127.16, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
InChIKey: HDESNHOZWUYACY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.38, ALogP 4.39, HBA 5, HBD 0, PSA 64.33, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCCC(=O)O
InChIKey: UEHUXGIDTBCUET-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.83, ALogP 11.02, HBA 1, HBD 1, PSA 37.3, QED 0.09
Compound (SMILES): CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21.[I-]
InChIKey: FFXMFADACKSPTP-KRWCAOSLSA-M
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 298.48, ALogP 5.36, HBA 1, HBD 0, PSA 3.88, QED 0.66
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1ccccc1O
InChIKey: UWWKOPGYGCGNMT-PTNGSMBKSA-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 447.56, ALogP 2.9, HBA 7, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccccc3c3nc(CCc4c(C)n[nH]c4C)nn23)c1
InChIKey: PTJLGTBDPCQJFX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.59, ALogP 4.44, HBA 7, HBD 2, PSA 100.86, QED 0.27
Compound (SMILES): CC(C)CC(=O)/N=C(\N)Nc1nc2ccccc2s1
InChIKey: QEZKNEHWQLCNBC-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 276.37, ALogP 2.6, HBA 3, HBD 2, PSA 80.37, QED 0.67
Compound (SMILES): Cc1cc(C)c[n+](CC(=O)c2cc3ccccc3oc2=O)c1.[Br-]
InChIKey: XHLCBBABRFKHHB-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.33, ALogP 2.58, HBA 3, HBD 0, PSA 51.16, QED 0.42
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1
InChIKey: ZRFQJYCHSMIZDK-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 499.95, ALogP 4.44, HBA 6, HBD 1, PSA 86.24, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2ccco2)ncc1NC(=O)Cc1ccccc1
InChIKey: MLHZGGKXRSQTJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.36, ALogP 3.42, HBA 4, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)c(C(=O)NN)s1
InChIKey: PRSMBBMHKDXGRP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.82, ALogP 3.39, HBA 4, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): CC(C)C1Cc2c(sc3ncnc(NN)c23)CO1
InChIKey: RRELJWKCAHWREU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.35, ALogP 2.07, HBA 6, HBD 2, PSA 73.06, QED 0.64
Compound (SMILES): CC(C1CC2CCC1C2)n1c(S)nnc1-c1ccco1
InChIKey: BMFYLIVNFBIFOS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.4, ALogP 3.82, HBA 5, HBD 1, PSA 43.85, QED 0.87
Compound (SMILES): c1ccc(-c2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: DXPSVPVEHGUOPA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.3, ALogP 3.54, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)c2ccccc2C1=O
InChIKey: INWLYHNIDIUJHQ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.3, ALogP 0.61, HBA 5, HBD 1, PSA 103.86, QED 0.82
Compound (SMILES): COc1cccc(C(C#N)N2N=C(C)CC2(C)C)c1O
InChIKey: QIOPKDPYEYUMOE-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 273.34, ALogP 2.83, HBA 5, HBD 1, PSA 68.85, QED 0.92
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCC(=O)NC(C)(C)C
InChIKey: NUMHPQZDFMJEDT-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 398.46, ALogP 3.18, HBA 6, HBD 4, PSA 108.5, QED 0.49
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IONWFGIWECPFDN-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 491.57, ALogP 3.8, HBA 7, HBD 0, PSA 83.3, QED 0.49
Compound (SMILES): CCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C)ccc32)CC1
InChIKey: JDNMTFOIDXVXSN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.45, ALogP 3.62, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): CC1=N/C(=C/c2ccco2)C(=O)O1
InChIKey: SDOORZKPWPUAPF-VMPITWQZSA-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 177.16, ALogP 1.6, HBA 4, HBD 0, PSA 51.8, QED 0.48
Compound (SMILES): CCCOC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1O
InChIKey: QTSNINZVIAJING-DHZHZOJOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.36, ALogP 3.61, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cccnc2)c(C)c1
InChIKey: LWRCSEDVSYLLMO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.37, ALogP 3.23, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1C
InChIKey: GVMSRCPZSDLJPT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.51, ALogP 3.74, HBA 5, HBD 2, PSA 101.57, QED 0.57
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: XPPIIIBZXKYNQO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 3501 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.26, ALogP 1.89, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: PFJHWSKYOAMNAS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.87, ALogP 3.08, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(C)OCCCNC(=O)CNC(=O)c1cccs1
InChIKey: HMPVLICMHNJXJZ-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 284.38, ALogP 1.41, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2)n1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIKey: JMTYOGKXLZBBGH-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 346.73, ALogP 2.47, HBA 6, HBD 2, PSA 118.74, QED 0.54
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: QHVDGRJOWKKEIQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.6, ALogP 4.73, HBA 5, HBD 3, PSA 81.18, QED 0.29
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cccc(F)c1
InChIKey: BPGIHIGUMPRJBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.29, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(C)C(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1
InChIKey: DMKKXCDJXZZGJN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.56, ALogP 3.04, HBA 7, HBD 0, PSA 50.08, QED 0.78
Compound (SMILES): Cc1[nH]c(C)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: DHCATPRYAOKMGK-RMKNXTFCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.31, ALogP 3.74, HBA 3, HBD 1, PSA 76, QED 0.4
Compound (SMILES): COc1ccccc1COCC(O)CN(Cc1ccco1)Cc1ccccc1O
InChIKey: AKZURUOWLYNVIC-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 397.47, ALogP 3.57, HBA 6, HBD 2, PSA 75.3, QED 0.52
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccccc2O)C(C)(C)c2ccccc21
InChIKey: JXDPRLGHKWZJDY-UNOMPAQXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.4, ALogP 3.43, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): O=C(NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1)Nc1ccccc1
InChIKey: SOSMJMVDIWMCQH-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 427.51, ALogP 1.9, HBA 8, HBD 2, PSA 104.74, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC
InChIKey: UEZHWVANBSLPDF-UVTDQMKNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  95440 nM (pChEMBL 4.019999980926514)
Descriptors: MW 309.32, ALogP 3.05, HBA 5, HBD 0, PSA 57.12, QED 0.64
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc(OCC)c1OCC
InChIKey: FSRQFLDGWGUVND-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.52, ALogP 5.27, HBA 5, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): CCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: HLLATRNHJMFDFP-OBGWFSINSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.53, ALogP 2.79, HBA 6, HBD 1, PSA 112.64, QED 0.38