lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)on1
InChIKey: JVYYNKOFPZEOOM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.5, ALogP 3.38, HBA 7, HBD 0, PSA 109.79, QED 0.44
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(Cl)cc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: UNQXDKTZSAZEEQ-UHFFFAOYSA-M
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 440.01, ALogP 5.79, HBA 3, HBD 0, PSA 35.11, QED 0.37
Compound (SMILES): CSc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: KMHZOWMHIAAMLI-JXMROGBWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.46, ALogP 3.17, HBA 4, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C
InChIKey: OSVSKRIJVLINNA-UHFFFAOYSA-N
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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499.61, ALogP 4.29, HBA 7, HBD 2, PSA 98.14, QED 0.38
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: ZUXITSULWUULGM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.51, ALogP 2.99, HBA 4, HBD 2, PSA 95.16, QED 0.6
Compound (SMILES): CCOc1ccc(-c2ncncc2-c2ccc(OC)cc2)c(O)c1
InChIKey: LRLYXVMEGQFJRF-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 322.36, ALogP 3.92, HBA 5, HBD 1, PSA 64.47, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ncnc2oc(-c3ccccc3)cc12
InChIKey: OCVUXRPCFYJURB-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 336.78, ALogP 5.64, HBA 4, HBD 0, PSA 48.15, QED 0.49
Compound (SMILES): Clc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1
InChIKey: PTDOGUKLBPGEGZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.81, ALogP 3.54, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: LJSWWGGROVVFSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.47, ALogP 1.58, HBA 6, HBD 1, PSA 102.01, QED 0.82
Compound (SMILES): Oc1nc(Nc2nc3ccccc3o2)nc2c1CCCC2
InChIKey: OXMSLFZFCXGFLW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP 2.95, HBA 6, HBD 2, PSA 84.07, QED 0.75
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: OWFSYOWZTHMGPX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.54, ALogP 1.65, HBA 8, HBD 2, PSA 106.42, QED 0.52
Compound (SMILES): Cc1ccccc1COC(=O)c1nn(-c2ccccc2)nc1N
InChIKey: ANPGRBQAOVZIIU-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 308.34, ALogP 2.51, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCCO5)n23)cc1
InChIKey: OTZDFDJHVMDPTA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 381.48, ALogP 4.52, HBA 7, HBD 0, PSA 48.65, QED 0.49
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1
InChIKey: YWBQLJPBFAEUSW-NTEUORMPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.31, ALogP 1.95, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): N#CCc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: FWYABNDIBQSDPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.73, ALogP 4.05, HBA 2, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: VWQXRTXWFPMFHU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.89, ALogP 4.99, HBA 7, HBD 1, PSA 90.14, QED 0.47
Compound (SMILES): O=C1C2C3C=CC(C3=C3CCCCC3)C2C(=O)N1Cc1ccccc1
InChIKey: XOSPGPNKDYEJGU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.43, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1
InChIKey: BIFACVPLICYREH-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 412.22, ALogP 5.04, HBA 4, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): O=C(c1ccc(Cn2cc(Cl)cn2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: GIVXLWYCBOZHTC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.88, ALogP 3.55, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1
InChIKey: VILSSXNTUJDBAS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.58, HBA 5, HBD 2, PSA 89.8, QED 0.58
Compound (SMILES): CCCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: WYNSZOSOXLKGEO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.37, ALogP 1.59, HBA 5, HBD 1, PSA 117.7, QED 0.83
Compound (SMILES): COc1cc(C)nc(-n2nc(C)cc2OC)n1
InChIKey: RHAXSHUQNIEUEY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.26, ALogP 1.3, HBA 6, HBD 0, PSA 62.06, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(O)cc(O)n1
InChIKey: XRLNQPVPOBXXOY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.33, ALogP 1.63, HBA 7, HBD 3, PSA 104.57, QED 0.57
Compound (SMILES): Cc1cnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
InChIKey: URDBYAMRXAYDQY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccc2cccnc12
InChIKey: RAEGRZPQCSGOGU-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 7099.16 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.18, ALogP 4.49, HBA 3, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DPCLRKHMVWANLC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.79, ALogP 3.24, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=C(NCCc1ccccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: RSPIRFIELJNCPK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccnc2C(=O)O)c1C
InChIKey: USNCFHMCPPFNGU-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.3, ALogP 2.13, HBA 5, HBD 2, PSA 105.59, QED 0.84
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)cc1
InChIKey: MNNPDOLZLNLHFC-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 329.35, ALogP 3.05, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccccn2)cc1C
InChIKey: SMDWBSIOSQLAMA-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 257.36, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIKey: LWRBVKNFOYUCNP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.41, ALogP 2.7, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Nc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: PWLMSCCFNGGPGM-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 = 1299.5 nM (pChEMBL 5.889999866485596)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: ALWYYGCCXGNLKQ-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 376.42, ALogP 4.07, HBA 5, HBD 0, PSA 81.27, QED 0.51
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: JVUZXOHKBRAKFS-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 404.35, ALogP 3.61, HBA 7, HBD 1, PSA 90.25, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Br)cc1F
InChIKey: URVNQAKFEJMNHO-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 309.14, ALogP 4.23, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O
InChIKey: WFUAVXYXJOQWAZ-FCVRRRHYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): C=COCCNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: JJSXSFVLJZHRET-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.13, ALogP 3.28, HBA 2, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: HVCOQKVPBHAGIB-BTKUGFOPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 655.72, ALogP 6.06, HBA 5, HBD 0, PSA 71.85, QED 0.23
Compound (SMILES): CCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.Cl
InChIKey: LNHZNWZFEDGAJR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.43, ALogP 3.35, HBA 5, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
InChIKey: AGDYZDHPQZAPQW-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 520.55, ALogP 3.43, HBA 9, HBD 1, PSA 126.28, QED 0.26
Compound (SMILES): CC12CCCCC1(O)[N+]([O-])=C1CCCCC1=[N+]2[O-]
InChIKey: RSURCJPOXVTFIU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.31, ALogP 1.5, HBA 3, HBD 1, PSA 72.37, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIKey: YWIOUPMFCNIXTP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.34, ALogP 4.54, HBA 4, HBD 2, PSA 68.18, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: XVBHUBODKPNLKR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.71, ALogP 5.22, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): COC(=O)c1sc2ccccc2c1N
InChIKey: VLHHEYMZLXKSQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 207.25, ALogP 2.27, HBA 4, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): C=CCNc1nc(-c2sc(NC(C)=O)nc2C)cs1
InChIKey: IJWWVKWSFPHCMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.41, ALogP 3.13, HBA 6, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CCCCN(C(=O)c1ccc([N+](=O)[O-])o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: PWCIKWXAJQGMDU-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 7261 nM (pChEMBL 5.139999866485596)
Descriptors: MW 393.4, ALogP 1.72, HBA 8, HBD 2, PSA 157.47, QED 0.51
Compound (SMILES): CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIKey: LFLCSSRWIPCTAM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 459.53, ALogP 1.64, HBA 8, HBD 3, PSA 149.87, QED 0.57
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)C1
InChIKey: VRNMYRSDOYQESS-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 440.5, ALogP 2.59, HBA 9, HBD 0, PSA 114.64, QED 0.57
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: NFJGUDCXRIDVNB-CMDGGOBGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.47, ALogP 2.64, HBA 5, HBD 4, PSA 95.4, QED 0.47
Compound (SMILES): O=C(Nc1c2ccccc2nc2ccccc12)C(Cl)(Cl)Cl
InChIKey: VGGIPCOTCBCUBE-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 339.61, ALogP 4.7, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): COC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIKey: VUWDPTAVFZNRQN-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 272.33, ALogP 2.68, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): Cl.O=C(CCN1CCC(c2ccccc2)C1)c1cccs1
InChIKey: CHLNWFGCKBBGIO-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 285.41, ALogP 3.81, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2
InChIKey: TXBLFQDEIQKDAQ-FXBPSFAMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.63, ALogP 6.84, HBA 5, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C
InChIKey: MNRAXEGMXLANIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.66, ALogP 5.33, HBA 8, HBD 0, PSA 51.02, QED 0.31
Compound (SMILES): O=C(NNS(=O)(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: KKDFQFPUXUGOPZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.34, ALogP 1.36, HBA 5, HBD 2, PSA 118.41, QED 0.61
Compound (SMILES): Cc1ccccc1Nc1nc(-c2cccnc2)cs1
InChIKey: FXHPQWBPQCARGY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FUDMJMNRESSCQW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.36, ALogP 1.82, HBA 7, HBD 1, PSA 124.84, QED 0.3
Compound (SMILES): CC(C)c1ccc(C(O)(C(=O)O)c2ccc(C(C)C)cc2)cc1
InChIKey: WFNUWRHILYVJAG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.41, ALogP 4.25, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2cc3c(cc2Br)OCO3)C(C(=O)OC)=C1
InChIKey: RRCUAGYVVOOMRG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.27, ALogP 2.34, HBA 8, HBD 0, PSA 83.53, QED 0.61
Compound (SMILES): COc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CCCC4)cc1
InChIKey: FKGXJYWPEIVGRJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.42, ALogP 2.62, HBA 7, HBD 2, PSA 82.17, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIKey: VXQYNDNEMDUXOQ-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 360.21, ALogP 3.85, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): Cc1nc(NC(=S)NC(=O)c2ccccc2)sc1C(=O)N(C)C
InChIKey: FEQZWDMRVRMZPD-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 348.45, ALogP 2.28, HBA 5, HBD 2, PSA 74.33, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1
InChIKey: QKBICGBMXFRLBL-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 251.67, ALogP 2.24, HBA 4, HBD 1, PSA 68.01, QED 0.89
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CNCc2ccccc2Cl)c(C)c1.O=C(O)C(=O)O
InChIKey: NKASELPELWMMON-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.9, ALogP 4.22, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): COc1ccc2c(c1)OC(O)(C(F)(F)C(F)F)CC2=O
InChIKey: AOLCPXRGICDDCR-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 294.2, ALogP 2.25, HBA 4, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2ccc(Br)cc2)cc1
InChIKey: CGTFUJNFADHJME-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.25, ALogP 3.99, HBA 5, HBD 1, PSA 39.94, QED 0.72
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: IHEXTMYSORWWOQ-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 293.32, ALogP 4, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): CN(CCOc1ccccc1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: MGVNGBJGWWAXIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.53, ALogP 2.42, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)cc(-c3ccccc3)c2c1
InChIKey: PPVBXIWNUGYMPA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.37, ALogP 5.27, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): O=C(NCCO)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: JCKIKRVDPZFUHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.36, ALogP 3.26, HBA 6, HBD 3, PSA 113.42, QED 0.5
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: BDLGKRYUIKHFHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.23, ALogP 4.27, HBA 5, HBD 0, PSA 56.74, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)Nc1ccccc1Cl
InChIKey: KDGOYGPVAPAHGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.83, ALogP 4.85, HBA 5, HBD 3, PSA 101.83, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCc1ccco1
InChIKey: SKQOFZMAXCATQD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.37, ALogP 2.82, HBA 5, HBD 1, PSA 96.69, QED 0.66
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2)c1C
InChIKey: QQDPRGVPYOPPBA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 304.37, ALogP 3.07, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: VBTKWAGCPSDJGT-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  5540 nM (pChEMBL 5.25600004196167)
Descriptors: MW 469.03, ALogP 3.33, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CC(=O)c1ccc(N/C=C2/C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)cc1
InChIKey: BXQOLWNXUZQZSP-JJIBRWJFSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.97, ALogP 5.02, HBA 6, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): COc1ccc(-c2noc(CCCOc3ccccc3)n2)cc1OC
InChIKey: YEQQSYNQFNIVQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 3.77, HBA 6, HBD 0, PSA 66.61, QED 0.58
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4cnccn4)=NN[C@@H]3C2=O)cc1
InChIKey: BYHZHBASVVATNA-OCCSQVGLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.31, ALogP 0.05, HBA 8, HBD 1, PSA 128.41, QED 0.61
Compound (SMILES): Cc1cccc(-n2ncc3c(Nc4ccc(F)cc4)ncnc32)c1
InChIKey: CTQVDIVACCDMGM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.34, ALogP 4.01, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(N)=O)o1
InChIKey: BMFPTCJZPSYBKD-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 251.26, ALogP 1.89, HBA 5, HBD 1, PSA 82.53, QED 0.84
Compound (SMILES): Cc1ccccc1OCCNC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WFSRJBBOCYOFMA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 0.9, HBA 5, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): O=C1C2=C(C(=O)c3ccccc31)[C@H]1O[C@](c3ccsc3)(Cc3c1ccc1ccccc31)O2
InChIKey: AAPYABDDRJQDDE-AHKZPQOWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.49, ALogP 5.73, HBA 5, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): Cc1cccc(N2C(=O)CC(N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(N(C)C)cc3)C2=O)c1
InChIKey: AGNCTQYSKRYEFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 504.66, ALogP 3.94, HBA 6, HBD 1, PSA 73.71, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)c2coc3ccc(O)c(Cl)c23)cc1
InChIKey: RQMQHWZULJDQFW-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 286.71, ALogP 4.33, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1
InChIKey: LPSIUMWGBWKQTN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.53, ALogP 1.66, HBA 5, HBD 0, PSA 70.16, QED 0.69