lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1nc2ccccc2s1
InChIKey: IZZBQXVJKDVEAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.41, ALogP 3.69, HBA 6, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): COc1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: JLTHDKINJHEGRP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 355.35, ALogP 1.91, HBA 6, HBD 0, PSA 82.14, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: MNAPLMLDXHLQRT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.31, ALogP 2.84, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(C)s1
InChIKey: QOFUSEJVOGYLJR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 413.32, ALogP 4.82, HBA 7, HBD 0, PSA 65.22, QED 0.44
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)NC(=S)Nc1cccc(CO)c1
InChIKey: NXAUFCFMFZUBMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.34, ALogP 3.99, HBA 4, HBD 3, PSA 70.59, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: GJKVKWLEGJQIDU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.39, ALogP 3.48, HBA 6, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): O=C1OC(c2cccs2)=N/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CUDPVTDJIKMCQP-UVTDQMKNSA-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 355.8, ALogP 5.01, HBA 5, HBD 0, PSA 51.8, QED 0.49
Compound (SMILES): O=C(Cc1cccs1)NNC(=S)NCc1ccc(Cl)cc1
InChIKey: IYPPQSUPZUCBSK-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.87, ALogP 2.64, HBA 3, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1
InChIKey: VFHBZZDZKULWDU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.26, ALogP 2.86, HBA 6, HBD 0, PSA 91.81, QED 0.48
Compound (SMILES): CCCC1Cc2c(sc3ncnc(N)c23)CO1
InChIKey: OGDJSFCPWSUYOZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 249.34, ALogP 2.51, HBA 5, HBD 1, PSA 61.03, QED 0.89
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N1CCOCC1
InChIKey: PETWKVOQEFEXLS-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.29, ALogP 3.3, HBA 5, HBD 1, PSA 67.6, QED 0.78
Compound (SMILES): CN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1
InChIKey: VZRHEZSOEBDPOH-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.26, ALogP 1.96, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Cc1cc(-c2ccccc2)nc(O)c1S(=O)(=O)c1ccccc1
InChIKey: KRADWPBKFKNSCZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.39, ALogP 3.6, HBA 4, HBD 1, PSA 67.26, QED 0.8
Compound (SMILES): Clc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1
InChIKey: WTJBFLDUSUCDMV-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 290.75, ALogP 3.77, HBA 5, HBD 1, PSA 63.31, QED 0.91
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2C(=NC1=O)SN=C2S(=O)(=O)CC(C)C
InChIKey: IEXWTRJFYWTLKP-CLFJUMGRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 29540 nM (pChEMBL 4.53000020980835)
Descriptors: MW 429.53, ALogP 3.12, HBA 6, HBD 2, PSA 118.81, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1
InChIKey: CZYYREQPVVSTNX-GZTJUZNOSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 2753.09 nM (pChEMBL 5.559999942779541)
Descriptors: MW 448.5, ALogP 4.85, HBA 7, HBD 2, PSA 108.65, QED 0.3
Compound (SMILES): C=CCN1C(=O)CSc2ccc(C(=O)NCCC3=CCCCC3)cc21
InChIKey: GGQAKQGGPJLUKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.49, ALogP 3.93, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: UGXATIULUWYQFA-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 259.26, ALogP 1.44, HBA 5, HBD 1, PSA 65.38, QED 0.89
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl
InChIKey: AJFAFMACKFUGBN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.87, ALogP 3.53, HBA 5, HBD 1, PSA 109.62, QED 0.55
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: JPFZAWURYODODY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.39, ALogP 4.54, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): Oc1cccc2ccc(/C=C/c3c(F)cccc3Cl)nc12
InChIKey: HTZQBTSTUKBGDD-MDZDMXLPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.73, ALogP 4.9, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O=c1c2ccccc2nc(SCCN2CCCCC2)n1CCc1ccccc1
InChIKey: BHTBDJMRXLCQNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 393.56, ALogP 4.22, HBA 5, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1cccc(Cl)c1
InChIKey: PMIVPULKSXORPU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.82, ALogP 3.25, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C
InChIKey: IZBABRHCSGGXAW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.36, ALogP 2.68, HBA 5, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIKey: ABNPNGOJWAZAGV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.28, ALogP 1.72, HBA 5, HBD 2, PSA 77.24, QED 0.8
Compound (SMILES): CCOc1ccc(-c2c(=O)n(OCc3ccccn3)c3ccccc3[n+]2[O-])cc1
InChIKey: RPFDXCAZIXFJHZ-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 389.41, ALogP 2.72, HBA 6, HBD 0, PSA 80.29, QED 0.37
Compound (SMILES): C=CCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12
InChIKey: KAZMPUPRRWQFPQ-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 422.47, ALogP 1.72, HBA 7, HBD 3, PSA 145.99, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: ZZJGTLJERDOEQV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.37, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): COc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c1
InChIKey: RXOFUPCPMRFJIT-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 404.47, ALogP 4.16, HBA 5, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): CCOc1cc(-c2noc(N)c2C(=O)OC)cc(OCC)c1OCC
InChIKey: XZQDLVURIRAXAL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.37, ALogP 2.91, HBA 8, HBD 1, PSA 106.04, QED 0.72
Compound (SMILES): Cc1cccnc1NC(=O)Cn1nc(-c2ccccc2)oc1=S
InChIKey: PYYDLDNHGBXCKV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.38, ALogP 3.21, HBA 6, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): Nc1nc(Cl)cc(Sc2ccc3ccccc3c2)n1
InChIKey: WXBXLNVTJHQULJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.78, ALogP 4.02, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): CC(C)C(=O)NCCCc1ccccc1
InChIKey: JTACLVOGBJULJZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 205.3, ALogP 2.39, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCOc1ccc(/C=C/C2=CC(C)(C)NC(S)=N2)cc1
InChIKey: DUNUKAKDPXUHPR-VMPITWQZSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 288.42, ALogP 3.65, HBA 3, HBD 2, PSA 33.62, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1
InChIKey: LHDRRONDBUJZGL-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 482.56, ALogP 2.78, HBA 7, HBD 0, PSA 105.84, QED 0.55
Compound (SMILES): CSC(=Nc1ccc(F)c(Cl)c1)NS(=O)(=O)c1cccs1
InChIKey: IXZICZKRCFVRLZ-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 = 1888 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.88, ALogP 3.87, HBA 5, HBD 1, PSA 58.53, QED 0.66
Compound (SMILES): Cc1ccccc1-n1cnc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c1=O
InChIKey: FFNPMNMAAMCSOA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.55, ALogP 4.02, HBA 7, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c[nH]c(SC(c3ccccc3)c3ccccc3)n2)cc1
InChIKey: WWDHGMDMNFLVLV-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 387.46, ALogP 5.87, HBA 4, HBD 1, PSA 71.82, QED 0.26
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1
InChIKey: ASKUVBPADNUQOY-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 403.28, ALogP 2.24, HBA 4, HBD 1, PSA 65.54, QED 0.85
Compound (SMILES): C1=C(N2CCOCC2)/C(=C/c2nc3ccccc3[nH]2)CC1
InChIKey: YDEMYZDEBCJWGP-OUKQBFOZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.36, ALogP 2.96, HBA 3, HBD 1, PSA 41.15, QED 0.92
Compound (SMILES): Cc1c(OCc2nn[nH]n2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: OIWWRKQOOFJTQH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.34, ALogP 2.86, HBA 6, HBD 1, PSA 93.9, QED 0.58
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)Nc2ccc(OCC)cc2)C1=O
InChIKey: QSAVXWGSBVHTOR-QINSGFPZSA-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 = 9748 nM (pChEMBL 5.010000228881836)
Descriptors: MW 345.4, ALogP 2.65, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccc(Cl)cc1Cl
InChIKey: FGFLTGMJXBFEJB-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 514.2, ALogP 4.95, HBA 5, HBD 2, PSA 98.71, QED 0.2
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: GCFVBBMPZROJOD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.37, ALogP 2.21, HBA 5, HBD 1, PSA 65.9, QED 0.94
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cccnc1NCCc1ccccc1
InChIKey: WSHLMGVVWKROTQ-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 335.38, ALogP 4.13, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1c(C(=O)Nc2cccc(Cl)c2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: XDUJAEWHWWAHGJ-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 490.97, ALogP 4.17, HBA 6, HBD 1, PSA 98.08, QED 0.59
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1
InChIKey: WSCMAZPREPYVPJ-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 445.52, ALogP 3.08, HBA 8, HBD 0, PSA 74.29, QED 0.46
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CNC)ccc21.O=C(O)C(=O)O
InChIKey: SBCFAFYYQFPKNV-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 281.36, ALogP 2.97, HBA 3, HBD 2, PSA 46.06, QED 0.77
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc2ccccc12
InChIKey: CMRMNRYVCWYYGC-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 440.32, ALogP 5.38, HBA 5, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): O=C(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCCCC1
InChIKey: NYSYYGNNPNJDSB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.84, ALogP 5.6, HBA 4, HBD 0, PSA 56.51, QED 0.34
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cnc2sccn2c1=O
InChIKey: HPRDCZLFSBLFTK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.39, ALogP 2.21, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: CEIUQBUTKGXRLH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 494.53, ALogP 2.8, HBA 9, HBD 2, PSA 137.33, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1
InChIKey: HZFLKGBTYDTOFI-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 406.53, ALogP 5.59, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): O=S(=O)(NCc1cn2ccsc2n1)c1ccc(Oc2ccccc2)cc1
InChIKey: PDNBKVMLPWLTIW-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 385.47, ALogP 3.67, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1cccc(C(=O)n2cnnc2N)c1OC
InChIKey: NKPSSJSMZHHWJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.24, ALogP 0.57, HBA 7, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): CC(C)CC(COCc1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIKey: VGQXRXWZNAULAA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.54, ALogP 6.03, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): Cc1nc2nc(C)n(-c3ccccc3)c2s1
InChIKey: SADYWVQCQWGINB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.31, ALogP 3.1, HBA 4, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
InChIKey: VFAHEICETANQHY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.36, ALogP 2.96, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): CCCCNC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1C
InChIKey: XCYLAXHMFOVCPK-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 418.95, ALogP 3.63, HBA 7, HBD 2, PSA 98.72, QED 0.35
Compound (SMILES): Cc1ccccc1Oc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: SNRATQFBTLMJHB-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 351.4, ALogP 4.39, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3C)coc2c1
InChIKey: FPXXSSMLWQMFBB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.49, ALogP 3.98, HBA 4, HBD 1, PSA 48.72, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1ccco1
InChIKey: JIDXHGRXMZMRIL-PDGQHHTCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.4, ALogP 4.16, HBA 4, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): CCCNC(=O)c1ccc(Cl)cc1Cl
InChIKey: PEPIRIVIHQBSBF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.11, ALogP 3.13, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: NKVFJSGYMQEBRF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.56, ALogP 4.04, HBA 6, HBD 0, PSA 42.12, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: MTCHNZSOQPCKSA-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 421.48, ALogP 3.72, HBA 8, HBD 1, PSA 95.07, QED 0.43
Compound (SMILES): COC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1
InChIKey: WSFAXHLMQUUHQT-VMPITWQZSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for inhibitors of Wee1 degradation: dose response cell-based assay to identify inhibitors of cyclin B degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 303.36, ALogP 2.12, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1ccc2c3c(cccc13)CC2
InChIKey: HHGYCUYWLBTDLC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 253.34, ALogP 4.07, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCCN2CCN(c3ccc(F)cc3)CC2)C1=S
InChIKey: IHIKTYXHFTYBQV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 515.63, ALogP 3.32, HBA 5, HBD 1, PSA 59.13, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(CCN4CCOCC4)c3nc12
InChIKey: ASTLCPKKUHKBTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 0.68, HBA 9, HBD 2, PSA 113.95, QED 0.52
Compound (SMILES): CSc1nnc(-c2cccn(Cc3ccccc3)c2=O)o1
InChIKey: XYYRGCXYVMHFHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.36, ALogP 2.67, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/Nc3ccc4c(c3)OCO4)c3ccccc3C2=O)n1
InChIKey: AUYLCSAYDFMSIK-LDADJPATSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.41, ALogP 3.76, HBA 6, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccc(Br)s3)nc12
InChIKey: XTQOBCQQVGVHDH-VOTSOKGWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.22, ALogP 4.93, HBA 3, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CCN1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: MZQGFOWHHQGHQE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 384.46, ALogP 3.44, HBA 5, HBD 0, PSA 52.86, QED 0.6
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1cnccn1
InChIKey: JONNTFLXBWNFIC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.45, ALogP 0.83, HBA 6, HBD 1, PSA 87.66, QED 0.76
Compound (SMILES): Cc1ccc(N2CN(CCC3=CCCCC3)CN=C2S)cc1
InChIKey: AIARMSZYEHULPA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 315.49, ALogP 4.21, HBA 3, HBD 1, PSA 18.84, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)cc1C(S)=Nc1ccccc1
InChIKey: UBYPTYAEDLWULZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.4, ALogP 4.19, HBA 3, HBD 1, PSA 30.18, QED 0.44
Compound (SMILES): CSc1cccc(NC(=O)/C=C/c2ccco2)c1
InChIKey: BLAGBVQEILHUGO-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.33, ALogP 3.65, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1cccc2nonc12
InChIKey: YFVNYLDWWHJUQE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.25, ALogP 3.27, HBA 4, HBD 1, PSA 50.95, QED 0.73
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: YLBZGOGGPRBEQK-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 406.44, ALogP 3.86, HBA 6, HBD 1, PSA 91.86, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3nnc(-c4ccccc4)o3)c2C#N)cc1OC
InChIKey: IOJYLKXAYVIVMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.61, ALogP 6.96, HBA 8, HBD 0, PSA 94.06, QED 0.2
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1ccncc1
InChIKey: CBVRFKHXYHKVSG-SNAWJCMRSA-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCCCCc1ccc(OCCCC[n+]2ccccc2)c(CCCCC)c1.[Cl-]
InChIKey: RRUFFISIXQTINO-UHFFFAOYSA-M
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 = 7066 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.59, ALogP 6.3, HBA 1, HBD 0, PSA 13.11, QED 0.28
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S
InChIKey: SWDYMRUGEGFTAP-FLIBITNWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.44, ALogP 2.56, HBA 6, HBD 1, PSA 73.99, QED 0.66
Compound (SMILES): C=CCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21
InChIKey: QHABVBKYIVCSQL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  514 nM (pChEMBL 6.289000034332275)
Descriptors: MW 293.33, ALogP 2.38, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CCCCN1C(=O)C(NC(=O)CC(C)C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIKey: FCFOQDQBRPDGRI-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 402.46, ALogP 3.74, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cc1nn(CCC#N)c2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: YRBYPGFONOAZER-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.31, ALogP 4.34, HBA 4, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): C=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccc(NC(C)=O)cc1.[Cl-]
InChIKey: ZLDRTBKJTSXTBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.36, ALogP 5.9, HBA 3, HBD 2, PSA 45.01, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1
InChIKey: IEWFLISZFADZRD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 351.47, ALogP 4.66, HBA 2, HBD 1, PSA 46.17, QED 0.75