lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl
InChIKey: YXXNFCGRSHFWBO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.31, ALogP 4.5, HBA 6, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): COc1nc(Nc2cccc(C)c2)nc(N2CCCCC2)n1
InChIKey: CNQIVIZEBHUGMV-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 299.38, ALogP 2.92, HBA 6, HBD 1, PSA 63.17, QED 0.94
Compound (SMILES): O=C1NCCCC2c3c(cc(Br)c(O)c3Br)OC12N1CCOCC1
InChIKey: BGQRLZNCFLCUPZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.14, ALogP 2.33, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2SCc2cccc(C(F)(F)F)c2)cc1
InChIKey: YXNLKILMFJWHGA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.48, ALogP 6.62, HBA 3, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: SPICRFWJLUCKJT-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nc(-c2ccccc2)cs1
InChIKey: KEJYCNAYHHATKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.46, ALogP 4.68, HBA 6, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): CCSc1nc2sc3c(c2c2[n+]1CC(CBr)O2)CCCC3.[Br-]
InChIKey: ILBIKKHDKFYYNJ-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.36, ALogP 3.73, HBA 4, HBD 0, PSA 26, QED 0.35
Compound (SMILES): CC1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1
InChIKey: SLORYUOBEXZZJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.41, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIKey: LESCIQXAQACJGP-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 409.53, ALogP 3.5, HBA 7, HBD 0, PSA 82.35, QED 0.46
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(F)cc1
InChIKey: QHLFRZCKBKHUCS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.31, ALogP 1.98, HBA 6, HBD 0, PSA 72.91, QED 0.47
Compound (SMILES): O=C(NNc1nc2ccccc2s1)c1ccccc1F
InChIKey: WYKZCVMXQPOSQY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.32, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(COc1ccccc1/C=C\c1nc(O)nc(O)c1[N+](=O)[O-])Nc1ccccc1
InChIKey: WZPAIXBGNXLFOX-KHPPLWFESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 42940 nM (pChEMBL 4.369999885559082)
Descriptors: MW 408.37, ALogP 2.98, HBA 8, HBD 3, PSA 147.71, QED 0.4
Compound (SMILES): CCCC(C)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: LDYITONRRFMQLP-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.41, ALogP 3.39, HBA 8, HBD 1, PSA 124.32, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: VJFIOTMTSRVFGJ-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 306.34, ALogP 1.32, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1
InChIKey: CCQWAEUWUYUTKI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.89, ALogP 5.66, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): CCC(=O)/C=C1/Sc2ccccc2N1CC
InChIKey: TZGSCXHSZFIZQP-UKTHLTGXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 233.34, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc21)C(C)(C)C
InChIKey: VDWGQYMBLKWTQX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.54, ALogP 3.37, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCC3
InChIKey: XMBQSPVJSOOUBI-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 299.37, ALogP 2.89, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: BFVIBMGKIIFIGN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: RFFCRMYNEHOUMX-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.48, ALogP 2.6, HBA 7, HBD 1, PSA 92.45, QED 0.63
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1
InChIKey: XMIIPLLMECJKOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.61, ALogP 3.65, HBA 8, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): Cc1ccccc1CSc1nsc(N)n1
InChIKey: NKTFYVOUPMNLNC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.35, ALogP 2.72, HBA 5, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: QVFWPGJSZRZLAM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.22, ALogP 2.98, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C(C)C
InChIKey: TVUIUIDGJVCFFG-VCHYOVAHSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.41, ALogP 3.92, HBA 3, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCOCC1
InChIKey: URNBEXARQZDFKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.28, ALogP 1.52, HBA 5, HBD 1, PSA 75.8, QED 0.9
Compound (SMILES): Cc1c(Br)cc(C(=O)N2CCCCCC2)c(C)c1C
InChIKey: DFDQFCJMCSOKMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.26, ALogP 4.39, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1
InChIKey: KMPKKZLJZWYYRQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 294.4, ALogP 4.27, HBA 1, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N
InChIKey: PPNHVIXAOOLGLO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.49, ALogP 2.41, HBA 7, HBD 2, PSA 105.14, QED 0.37
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2ccccc2O)c2sc(O)nc2S1
InChIKey: YPPCRHKOAGTGKF-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 379.42, ALogP 2.39, HBA 9, HBD 2, PSA 105.95, QED 0.78
Compound (SMILES): c1ccc(CN(Cc2ccco2)C(c2ccncc2)c2nnnn2C2CCCC2)cc1
InChIKey: MVXUCLVJBZKIPM-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 414.51, ALogP 4.57, HBA 7, HBD 0, PSA 72.87, QED 0.42
Compound (SMILES): Cc1sc2nc(SCC(=O)OC(C)C)n(C)c(=O)c2c1C
InChIKey: JYQREFCMZUBFQE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.44, ALogP 2.66, HBA 7, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1
InChIKey: KJLSJERLCUZMDK-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 425.56, ALogP 2.63, HBA 8, HBD 2, PSA 111.38, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1
InChIKey: FHOZTGQNSUZCIN-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 241.33, ALogP 4.36, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): Clc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MNORHLFOJIFIDA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=NN=C(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: BBJBMMUNRSMUPB-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 466.63, ALogP 4.48, HBA 4, HBD 2, PSA 74.13, QED 0.22
Compound (SMILES): CCc1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: VTOQRQKPOBSELE-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 247.32, ALogP 2.34, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)(C)C1=CC(=O)C(N2CCOCC2)=CC1=O
InChIKey: SFEPEOVLZPVFHT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.33, HBA 4, HBD 0, PSA 46.61, QED 0.66
Compound (SMILES): CCc1c(C)nc(S)c(C#N)c1C
InChIKey: IMLGWNWCXQYTLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 192.29, ALogP 2.42, HBA 3, HBD 1, PSA 36.68, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCC(C)CC3)c12
InChIKey: KXAXVGODKLONAP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.46, ALogP 3.6, HBA 5, HBD 1, PSA 54.7, QED 0.86
Compound (SMILES): C=CCN(C(=O)CSC1=NC(=O)CN1C(C)=O)c1nc(C)c(-c2ccccc2)s1
InChIKey: RIRFWBYBUNDBHY-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 428.54, ALogP 3.12, HBA 6, HBD 0, PSA 82.94, QED 0.66
Compound (SMILES): CC(C)CSc1nnc(S)s1
InChIKey: LZWJKDGGWUOHSF-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 206.36, ALogP 2.57, HBA 5, HBD 1, PSA 25.78, QED 0.61
Compound (SMILES): Oc1nc(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc12
InChIKey: RCTGWXBNCKSHOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.49, ALogP 5.03, HBA 6, HBD 1, PSA 63.83, QED 0.33
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: LUECMNNNXOJWOU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 336.46, ALogP 1.63, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1N(C(C)=O)C(C)=O
InChIKey: MHVLKEBYKIKILD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 2745.63 nM (pChEMBL 5.559999942779541)
Descriptors: MW 342.32, ALogP 1.08, HBA 8, HBD 1, PSA 123.22, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc(-c2ccccc2)cc1
InChIKey: BGAKQXMOCSGVOW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.49, ALogP 5.86, HBA 5, HBD 1, PSA 71.78, QED 0.28
Compound (SMILES): N#CC1=C(N)NC(SCc2ccccc2)=C(C#N)C12CCCC2
InChIKey: ZROBWGKMOVQLEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.44, ALogP 3.51, HBA 5, HBD 2, PSA 85.63, QED 0.89
Compound (SMILES): COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C
InChIKey: TWXPEXJKXQXRFR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 443.53, ALogP 3.12, HBA 6, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1c2ccccc2CCc2ccccc21
InChIKey: SNTJAIBNZNZLCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.55, ALogP 3.64, HBA 7, HBD 0, PSA 76.38, QED 0.46
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(c2ncccn2)C1
InChIKey: UGUQNIOHENGKEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.34, ALogP 3.35, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: OGFLEYWTLFIGRT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.33, ALogP 3.03, HBA 5, HBD 0, PSA 59.73, QED 0.63
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccc(Cl)cc1
InChIKey: AXDWJMBRHVPJJE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.93, ALogP 6.3, HBA 6, HBD 2, PSA 85.19, QED 0.29
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)c1
InChIKey: NKUKNFAIHPSEQQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.36, ALogP 2.89, HBA 6, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): CCCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21
InChIKey: OOTUNTOVVJLPRW-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 325.41, ALogP 4.08, HBA 5, HBD 1, PSA 48.31, QED 0.71
Compound (SMILES): O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCc2ccccc21
InChIKey: FCRWFNRBWVZVDN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.48, ALogP 3.88, HBA 7, HBD 0, PSA 81.35, QED 0.44
Compound (SMILES): CN(C)c1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NZUPTIDAKYYKGC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.38, ALogP 2.82, HBA 5, HBD 1, PSA 88.12, QED 0.88
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c(C)n1CC1CCCO1
InChIKey: VZZHIVBYNGMNNV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.58, ALogP 4.85, HBA 8, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC(C)CCc1ccco1)CO2
InChIKey: YSEQYHLUZCKCHI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.43, ALogP 3.48, HBA 5, HBD 1, PSA 69.29, QED 0.73
Compound (SMILES): CC(=O)Nc1c(O)nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)nc1O
InChIKey: WXGWNUUVLVEQFD-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 464.55, ALogP 2.72, HBA 11, HBD 4, PSA 150.22, QED 0.22
Compound (SMILES): CCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1
InChIKey: UDVWXXKUVFFLEB-BUOZRGFLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.46, ALogP 3.49, HBA 6, HBD 2, PSA 79.23, QED 0.75
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cccc2nonc12
InChIKey: OOQUUOKFFCIKFP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.25, ALogP 1.27, HBA 8, HBD 1, PSA 128.98, QED 0.57
Compound (SMILES): O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: FJWFKZSMLBSIAT-LFVJCYFKSA-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 464.48, ALogP 5.21, HBA 4, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OC
InChIKey: FOPXCFFROVQCKO-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 448.43, ALogP 4.07, HBA 7, HBD 2, PSA 119.86, QED 0.31
Compound (SMILES): CCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIKey: SJAIZBBQKZMZCM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.51, ALogP 3.16, HBA 7, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(N3C(=O)CCC3=O)cc12
InChIKey: SSRRHOKSULXKMG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 3.43, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(C)cc4)n4c3CCC4)n2)cc1.[Cl-]
InChIKey: ODQVNEZPEVMABT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.57, ALogP 4.77, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): COC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
InChIKey: XZHUPIKVUNTZKK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.3, ALogP 1.27, HBA 6, HBD 1, PSA 84.66, QED 0.84
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
InChIKey: QRKKRZLARXFWKP-SYQKMTEESA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  31746 nM (pChEMBL 4.498000144958496)
Descriptors: MW 522.61, ALogP 3.98, HBA 5, HBD 2, PSA 114.09, QED 0.46
Compound (SMILES): Cc1nc(C)c(C(=O)NCc2ccccc2Cl)o1
InChIKey: ZULQWKVBYTYGFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.71, ALogP 2.87, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)c1C
InChIKey: JZWFUUKHNZTGMD-RMASLCFXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): CCOC(=O)C1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)c2ccccc2O1
InChIKey: KDGNLQHPMZFOJJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 59100.3 nM (pChEMBL 4.230000019073486)
Descriptors: MW 400.46, ALogP 2.28, HBA 6, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): CC(C)CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: WHDGVTSUNXWOGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 392.91, ALogP 3.42, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: BTLSBZYBQKGMHX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.49, ALogP 3.64, HBA 5, HBD 1, PSA 71.63, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: AWYFCSUVODLPDD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67035 nM (pChEMBL 4.173999786376953)
Descriptors: MW 364.36, ALogP 3.57, HBA 5, HBD 2, PSA 97.64, QED 0.67
Compound (SMILES): C=CCn1c(=S)[nH]c2scc(-c3ccco3)c2c1=O
InChIKey: PCHZXOFZULITOI-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.37, ALogP 3.57, HBA 5, HBD 1, PSA 50.93, QED 0.59
Compound (SMILES): CC(NC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: SVDMCDWFFOFNKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.5, ALogP 5.09, HBA 5, HBD 2, PSA 96.7, QED 0.37
Compound (SMILES): Cc1ccc(NN=C2c3ccccc3-c3ccccc32)cc1.Cl
InChIKey: SGIMYRJAFZMJAF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.36, ALogP 4.84, HBA 2, HBD 1, PSA 24.39, QED 0.52
Compound (SMILES): O=S(=O)(NC1CCCC1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: GDNWJTQRNRDNQI-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 369.45, ALogP 3.62, HBA 5, HBD 1, PSA 85.09, QED 0.74
Compound (SMILES): CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIKey: WHUOTGFZXBOMFD-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 445.52, ALogP 3.08, HBA 8, HBD 0, PSA 74.29, QED 0.46
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIKey: PQPIKCDVGJLUJJ-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 402.48, ALogP 3.8, HBA 5, HBD 1, PSA 86.09, QED 0.67
Compound (SMILES): Cc1ccccc1Cn1cnc2c(cnn2C(C)(C)C)c1=O
InChIKey: BBUXMOIORSPPGI-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.37, ALogP 2.7, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(=O)OC(C)C)cc3c2ccn3C)c1
InChIKey: IILIXAATNWIPJW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.42, ALogP 4.21, HBA 4, HBD 0, PSA 36.16, QED 0.67
Compound (SMILES): Cc1c(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cccc1[N+](=O)[O-]
InChIKey: DPVSBKXUFMEYHS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.38, ALogP 4.73, HBA 6, HBD 0, PSA 95.22, QED 0.22
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1-c1ccc(Br)cc1
InChIKey: BOBOQOZIWKFLMD-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 429.27, ALogP 4, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCCO2
InChIKey: BIGVZDITODCFDO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35882 nM (pChEMBL 4.445000171661377)
Descriptors: MW 444.44, ALogP 2.64, HBA 8, HBD 2, PSA 115.58, QED 0.53
Compound (SMILES): Cc1ccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c(C)c1
InChIKey: LYTQAQGSAFPSPH-JXAWBTAJSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.55, ALogP 5.36, HBA 8, HBD 3, PSA 110.51, QED 0.21
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(SCc3ccc(C#N)cc3)n21
InChIKey: BPIVLJUIHNSFSW-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 346.46, ALogP 4.4, HBA 5, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1
InChIKey: PMSVKFWEFOGZDO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.25, ALogP 2.48, HBA 3, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: VCTYMYPBWQJITJ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.5, ALogP 3.05, HBA 5, HBD 0, PSA 54.78, QED 0.59
Compound (SMILES): O=C1CCCC2=C1C(c1cccs1)Nc1ccc3ncccc3c12
InChIKey: JJTHTXHIRXGBTR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 332.43, ALogP 4.97, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCCCC1
InChIKey: IUZDKDFILILOLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.79, ALogP 4.09, HBA 4, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(C)c3c2OC(C)(C)C3)c1
InChIKey: UJIQPZJUMZYWBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.44, ALogP 3.82, HBA 3, HBD 1, PSA 55.4, QED 0.93