lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1CCCN(S(=O)(=O)c2cccnc2)C1
InChIKey: JMKFPXIUZSVPIA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.47, ALogP 3.52, HBA 4, HBD 0, PSA 67.34, QED 0.65
Compound (SMILES): CC1CCCCN1C(=S)SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: WHLBNMYWBVRRBD-SSZFMOIBSA-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 372.52, ALogP 4.25, HBA 5, HBD 2, PSA 75.94, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)/C1=C\N(C)C
InChIKey: QXTQHUXJQPXGTP-VURMDHGXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 224.26, ALogP 0.4, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2Cl)o1)NC(=O)NCc1ccco1
InChIKey: DAVMYYYNEZBVKM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5933 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.85, ALogP 3.01, HBA 8, HBD 2, PSA 119.49, QED 0.53
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc(F)cc1
InChIKey: ZUXSXKCZKCSOLM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.29, ALogP 3.59, HBA 4, HBD 2, PSA 84.27, QED 0.35
Compound (SMILES): CCC(=O)N(C)/C=C1\Sc2ccccc2C1=O
InChIKey: GRUBXNOZRDXRIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.32, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)sc(C)c1C
InChIKey: LETJEJFWSPLWMI-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 495.5, ALogP 3.55, HBA 7, HBD 2, PSA 114.04, QED 0.43
Compound (SMILES): Cc1noc(O)c1N=Nc1ccccc1
InChIKey: UNODSWYTFFZPRS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 203.2, ALogP 3.1, HBA 5, HBD 1, PSA 70.98, QED 0.76
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIKey: ZMTZGWGREAHCNN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.33, ALogP 2.87, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C(Nc1cccs1)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: XWCIBIFZBCTNSY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.23, ALogP 4.09, HBA 2, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1
InChIKey: NHNZOBIYJCPFDL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.33, ALogP 4.46, HBA 4, HBD 0, PSA 43.41, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1
InChIKey: VGCCRZXXRGZIGD-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 406.54, ALogP 5.88, HBA 6, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCC4(CC3)OCCO4)c2c1
InChIKey: AXOQQLPVFOBUDH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 0, PSA 64.55, QED 0.67
Compound (SMILES): CCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: HHRQDEAHRXRERK-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 306.35, ALogP 1.44, HBA 8, HBD 0, PSA 79.13, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)Cc1c(F)cccc1F
InChIKey: PSSWPTDMULHOLW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Interaction with Luciferase Reporter. In this assay, we utilize purified firefly luciferase in lieu of a cellular reporter to identify compounds interacting directly with luciferase in the primary screen. (Class of assay: confirmatory) [Related pubchem assays: 1474, 1458 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.29, ALogP 3.6, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1
InChIKey: FVDRIEZIALBMAQ-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 312.33, ALogP 3.59, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): CCCCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O
InChIKey: OKRKGVGBTGZVNS-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.39, ALogP 2.88, HBA 4, HBD 1, PSA 71.93, QED 0.53
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1
InChIKey: XSQXHRXJCIKADP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.49, ALogP 5.11, HBA 6, HBD 1, PSA 72.95, QED 0.4
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2C=O)cc1
InChIKey: XWVNZBQGMNSCDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.27, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): O=CC1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: VPFJNVZPSMYAON-QINSGFPZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.34, ALogP 2.65, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIKey: UZAJNHSHOUOKLK-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 332.81, ALogP 3.67, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: SCHQSZIZNBCSEJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.51, ALogP 3.12, HBA 8, HBD 4, PSA 150.42, QED 0.3
Compound (SMILES): O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(-c2ccccc2Cl)o1
InChIKey: IXFQLZPFUBKDAA-WJDWOHSUSA-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 374.85, ALogP 3.9, HBA 5, HBD 0, PSA 55.04, QED 0.75
Compound (SMILES): Cc1nc2ccccc2cc1OCc1ccccc1
InChIKey: QCEYXLPBTZCAKG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 249.31, ALogP 4.12, HBA 2, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): CC(C)CC1=NN2C(=N)/C(=C\c3coc4ccccc4c3=O)C(=O)N=C2S1
InChIKey: DCGYCKQJUCASPU-NYQGWRSHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.43, ALogP 3.46, HBA 6, HBD 1, PSA 99.09, QED 0.82
Compound (SMILES): NC(=O)c1ccc2c(=O)n3c(-c4cc(Cl)c(N)c(Cl)c4)csc3nc2c1
InChIKey: NKKGVQAQOCOVCF-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 405.27, ALogP 3.56, HBA 6, HBD 2, PSA 103.48, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(OCC(C)C)cc3)o2)cc1
InChIKey: FVBMVBGXWXJKQQ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 4.45, HBA 5, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): O=C(c1ccncc1)N1CCN(C(=O)c2ccncc2)CC1
InChIKey: PQOCAFLVISLZNI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.33, ALogP 1.07, HBA 4, HBD 0, PSA 66.4, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CSCC(=O)N(c2cccc(Cl)c2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1
InChIKey: PDMKEQMWYYNDOF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 587.1, ALogP 4.94, HBA 8, HBD 4, PSA 145, QED 0.24
Compound (SMILES): CCOc1ccc(-c2c[nH]nc2N)cc1
InChIKey: MWGLCDXAHJMSHD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.25, ALogP 2.06, HBA 3, HBD 2, PSA 63.93, QED 0.8
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc1
InChIKey: KDXXWFNSXWNNCJ-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 375.38, ALogP 3.94, HBA 6, HBD 1, PSA 90.39, QED 0.55
Compound (SMILES): COC(=O)Nc1c(-c2ccccc2)nc2ccccn12
InChIKey: CCUUWTAPFGOYGQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.29, ALogP 3.18, HBA 4, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1cc(-c2nsc(=O)o2)c(S(C)(=O)=O)s1
InChIKey: FHHPCSYCWCIXAO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.35, ALogP 1.54, HBA 7, HBD 0, PSA 77.24, QED 0.83
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O
InChIKey: CGMPHEWFDHORKJ-SFQUDFHCSA-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 445.93, ALogP 3.75, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1
InChIKey: KUMLJMXDIDVYRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.51, ALogP 2.75, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)N2CCOCC2)cc1
InChIKey: IFEPVEYUDTWHND-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 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 263.3, ALogP 1.29, HBA 4, HBD 2, PSA 74.65, QED 0.45
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: FCMYTJOHMDVUCN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14700 nM (pChEMBL 4.833000183105469)
Descriptors: MW 385.46, ALogP 3.13, HBA 5, HBD 1, PSA 84.71, QED 0.64
Compound (SMILES): FC(F)(F)C1CCCN(c2nsc3ccccc23)C1
InChIKey: OKFHBSMARBUVJC-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 286.32, ALogP 4.08, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): C=CCn1c(COc2ccccc2)nc2ccccc21
InChIKey: FUAYEDDOAXHBOY-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 264.33, ALogP 3.8, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): C=CCc1c(O)c(CC)cc2c(C)cc(=O)oc12
InChIKey: YWKUKNJWDUCNMF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.29, ALogP 3.1, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=C(NC(=S)Nc1cccc(NC(=S)NC(=O)c2ccco2)n1)c1ccco1
InChIKey: WZDVCHXSFJSLPT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.46, ALogP 2.52, HBA 7, HBD 4, PSA 121.43, QED 0.48
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: NCJXZMXYBGIOCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.42, ALogP 3.85, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccccc1
InChIKey: YRMGPJLSFACRFO-VAWYXSNFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.35, ALogP 3.46, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CC(C)C/C=C1\CCc2c([nH]c3ccccc23)C1=O
InChIKey: MKSNLUJNFAGPHK-XYOKQWHBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 253.34, ALogP 4.27, HBA 1, HBD 1, PSA 32.86, QED 0.8
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3ccc(O)nc3)n2)c(C)n1Cc1ccccc1
InChIKey: IVESBMVHBKDNPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.5, ALogP 4.63, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): CCN(CC)P(=O)(Nc1ccc(C)cc1Br)c1ccc(N(C)C)cc1NC(=O)c1ccco1
InChIKey: VJWQCUZTRSLQCV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 533.41, ALogP 5.94, HBA 4, HBD 2, PSA 77.82, QED 0.33
Compound (SMILES): COC(=O)c1nc2cc(C)ccn2c1F
InChIKey: GMFKNSLVVSMOTD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 208.19, ALogP 1.57, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(O)c(N=Nc3ccccc3C)c2c1
InChIKey: DCQPVNDMTWKLMH-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 265.32, ALogP 4.91, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1
InChIKey: NPJJCSWNNUCIFL-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 3.55, HBA 3, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): Cc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C
InChIKey: YCNUBWQYMLHBCH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.45, ALogP 2.98, HBA 6, HBD 1, PSA 101.78, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(C2CC3CCC2C3)CC1
InChIKey: DRTIBECGQZBSCY-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 284.4, ALogP 2.63, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1cc(-c2nnc(S)n2C(C)c2ccccc2)cc(OC)c1OC
InChIKey: IWGXJYYWUBCNBP-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  5840 nM (pChEMBL 5.234000205993652)
Descriptors: MW 371.46, ALogP 3.87, HBA 7, HBD 1, PSA 58.4, QED 0.67
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCC3CCCO3)cc12
InChIKey: SMUCSSMRTZVOKZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.35, ALogP 3.2, HBA 4, HBD 1, PSA 64.36, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: DPONBEDTMNFWFV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.43, ALogP 2.97, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1cccc(C(=O)OCc2ccccc2C#N)c1O
InChIKey: HAMMYERVLAOCML-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 283.28, ALogP 2.63, HBA 5, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): C#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIKey: IJOYYGFIORIFJG-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.45, ALogP 3.64, HBA 6, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CCN(CC)C(=O)CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2
InChIKey: KZRGYFKZZHVCIP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.56, ALogP 4.26, HBA 5, HBD 0, PSA 55.32, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIKey: LACYVQTZFLNCGK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.36, ALogP 3, HBA 5, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc2c(c1)OCO2
InChIKey: CESJYCBWFKONSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.4, ALogP 2.87, HBA 7, HBD 1, PSA 86.48, QED 0.67
Compound (SMILES): CSc1cccc(-n2c(C)cc(C(N)=O)c2C)c1
InChIKey: MKVCPIFDQISPHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.36, ALogP 2.91, HBA 3, HBD 1, PSA 48.02, QED 0.86
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3Cl)nc2C#N)cc1OC
InChIKey: FBPXJIMGABNPIR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.86, ALogP 4.45, HBA 7, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)n2nnc3ccccc32)c(OC)cc1Cl
InChIKey: OYAORDJKGQUPNL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.79, ALogP 2.34, HBA 7, HBD 0, PSA 83.31, QED 0.72
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCCCC1
InChIKey: WOMJILJLYXUCTA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.98, ALogP 6.12, HBA 4, HBD 1, PSA 36.36, QED 0.4
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NCCc1ccccc1Cl
InChIKey: HZSHPSGJNQFGRE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.82, ALogP 3.82, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): COCCNc1nc(-c2cc3ccccc3o2)cs1
InChIKey: AAQZGOOBPBBYOB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.35, ALogP 3.61, HBA 5, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1Cl
InChIKey: SBWDODULRGKQPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.92, ALogP 2.46, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): Cl.c1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: GEAOOIVRFUJBPR-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 320.4, ALogP 3.96, HBA 5, HBD 2, PSA 59.07, QED 0.74
Compound (SMILES): Cn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: RQUTUHZADOXIRE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.42, ALogP 2.81, HBA 5, HBD 1, PSA 68.4, QED 0.74
Compound (SMILES): CCNc1nc(C)c2cc(Br)c(=O)n(CC)c2n1
InChIKey: ANZAZFFINQEQTC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.18, ALogP 2.31, HBA 5, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): Cc1c(Cl)cccc1NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: ZODNQJUCKOXFTA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 401.88, ALogP 3.15, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): C[C@H]1O[C@@H](OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)CC2OC(C)(C)OC21
InChIKey: FDZGGUZEWBKPAY-BWSRQWESSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 574.71, ALogP 3.58, HBA 9, HBD 2, PSA 120.75, QED 0.29
Compound (SMILES): CN(C)c1ccc(NC(=S)c2ccccn2)cc1
InChIKey: ZBJITVXQTCIXHW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2839 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.36, ALogP 2.94, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12
InChIKey: LZLBRWWWEBHEDO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.13, ALogP 3.96, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C1CCCC1)OCCO3
InChIKey: GKHUQDRFHVFTHY-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 450.54, ALogP 3.76, HBA 9, HBD 1, PSA 98.42, QED 0.61
Compound (SMILES): C=CCNc1nc(-c2cccs2)c(CC(=O)O)s1
InChIKey: BYDMLKKSJVJHPA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 280.37, ALogP 3.1, HBA 5, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)OCc2cc3cccc(C)c3nc2O)cc1
InChIKey: RLAIKSUXIOPUKI-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 337.38, ALogP 3.54, HBA 5, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1
InChIKey: BYODQVDXQYGARU-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.44, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1
InChIKey: BEXJZKUDUSGFCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.4, ALogP 3.03, HBA 6, HBD 0, PSA 68.04, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc(C)cc2)CC1
InChIKey: KSIRQDUIBOJIRW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.52, ALogP 1.91, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIKey: HBNOSXCFGXWLCL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.29, ALogP 4.53, HBA 4, HBD 3, PSA 91.57, QED 0.51
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1
InChIKey: GVNIDECRYVVCAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.4, ALogP 3.29, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1
InChIKey: VDUBOQBUCQLZCK-JZJYNLBNSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 11958 nM (pChEMBL 4.921999931335449)
Descriptors: MW 477.65, ALogP 2.91, HBA 7, HBD 1, PSA 71.11, QED 0.3
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc2cc(-c3cccs3)nn12
InChIKey: PQOJHAATGCYINC-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.38, ALogP 5.21, HBA 5, HBD 0, PSA 30.19, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)CC1
InChIKey: NMFCIDSUVHJYEQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 496.64, ALogP 2.84, HBA 8, HBD 0, PSA 85.49, QED 0.42
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCCc1ccccc1
InChIKey: CGLVUVZPSOYVLL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.41, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)on3)C2=O)cc1OC
InChIKey: CWFHKAXLHFBLGL-RIYZIHGNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.42, ALogP 2.68, HBA 8, HBD 1, PSA 110.97, QED 0.73
Compound (SMILES): O=C(NCCC[C@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCc1ccc(Cl)c(Cl)c1)C1CCC1
InChIKey: AISQFGWPSVARMU-WIOPSUGQSA-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  421.3 nM (pChEMBL 6.375)
Descriptors: MW 505.53, ALogP 5.54, HBA 4, HBD 1, PSA 47.94, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN2CCOCC2)cc1
InChIKey: AFLHKXKIHZKSTC-CLCOLTQESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 518.57, ALogP 3.77, HBA 7, HBD 2, PSA 126.95, QED 0.18
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3cccnc3)s2)c1
InChIKey: IHRKPLHOARWQRE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1
InChIKey: RBMYPENMMHBLPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.76, ALogP 1.79, HBA 3, HBD 2, PSA 53.6, QED 0.89