lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)Nc1ccc2ccccc2c1
InChIKey: IHIUCLFYIRIBAI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.49, ALogP 5.63, HBA 5, HBD 1, PSA 81.18, QED 0.35
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: OPNAFJWRAFWCCC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.45, ALogP 5.02, HBA 5, HBD 2, PSA 79.52, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccccc2)c1C
InChIKey: PGHSMNHUSPWFKH-MOSHPQCFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.45, ALogP 4.65, HBA 4, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC
InChIKey: NLVUKMBKIDLCMY-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 266.33, ALogP 0.72, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIKey: ZCDMTGBGCZKPRH-NTCAYCPXSA-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 460.6, ALogP 2.58, HBA 6, HBD 1, PSA 95.75, QED 0.65
Compound (SMILES): CCCCc1nc2c(O)nc3ccccc3c2o1
InChIKey: FSUXKCZKPCCEPX-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 242.28, ALogP 3.42, HBA 4, HBD 1, PSA 59.15, QED 0.76
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCCc2ccccc21
InChIKey: QRYXTVPQYXQPNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.88, ALogP 5.72, HBA 5, HBD 0, PSA 50.5, QED 0.38
Compound (SMILES): c1nc(NC2CCNCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: JVWQEJKKZVXPPK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 3.19, HBA 6, HBD 2, PSA 68.3, QED 0.76
Compound (SMILES): COc1cccc2c(=O)c3c(cnn3C)n(C)c12
InChIKey: WMLPZOLFWQVHTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.27, ALogP 1.43, HBA 5, HBD 0, PSA 49.05, QED 0.65
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccs1
InChIKey: IHBTZJQOEVLKSC-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 318.38, ALogP 3.38, HBA 6, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1
InChIKey: FCIANVHXKIXTII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.57, ALogP 2.48, HBA 8, HBD 2, PSA 107.53, QED 0.4
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)Nc3ccccc3OC)c(=O)c21
InChIKey: YORREWBXUBRBNA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 390.44, ALogP 3.41, HBA 6, HBD 1, PSA 78.15, QED 0.55
Compound (SMILES): Cn1c(CCN2CCCCCC2)nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIKey: HHENTDNXFRRYNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.52, ALogP 4.64, HBA 4, HBD 2, PSA 62.19, QED 0.67
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1
InChIKey: DKLXCZQFRIHSAE-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 262.31, ALogP 4.24, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Cn1nccc1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QELKSVUXGPTZGH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.38, ALogP 2.34, HBA 7, HBD 1, PSA 86.11, QED 0.72
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: RJIULOFFGAUSNL-BQYQJAHWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.79, ALogP 3.72, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1
InChIKey: STNUFYASKJIPNN-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 317.35, ALogP 2.51, HBA 3, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CCc1cc(SC#N)cc(C)c1NC(=O)CCl
InChIKey: ZDIFNNHLAFCJRG-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 268.77, ALogP 3.31, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): CC(=O)C1=C(c2ccccc2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: KUQYXWMNUNVGTK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.37, ALogP 2.13, HBA 6, HBD 0, PSA 68.09, QED 0.85
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1ccccn1
InChIKey: QTPSGYZZGSDQGR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 217.23, ALogP 1.94, HBA 4, HBD 1, PSA 68.02, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)C1CC1
InChIKey: BDUFIRWIDKJXFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 3.8, HBA 5, HBD 2, PSA 89.8, QED 0.72
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1.Cl
InChIKey: BRPDNRLAVLSBMZ-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 478.42, ALogP 3.83, HBA 8, HBD 1, PSA 74.09, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)O)c1C[C@H]1NCC[C@H]2c3ccccc3N[C@@H]12
InChIKey: JZMNBICLWOBJHN-GDIGMMSISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.41, ALogP 3.18, HBA 3, HBD 3, PSA 61.36, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCc3cccc4c3OCO4)o2)cc1
InChIKey: MWKQSYWNHJIMTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.35, ALogP 3.86, HBA 6, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
InChIKey: CTJJXLNPGXJAGU-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 440.28, ALogP 3.9, HBA 5, HBD 3, PSA 96.3, QED 0.27
Compound (SMILES): c1nnc2c3c4c(sc3ncn12)CCC4
InChIKey: BODCKPILFGWHGC-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 216.27, ALogP 1.83, HBA 5, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): CN(C)c1ccc(NC(=S)c2ccc3ccccc3n2)cc1
InChIKey: XJQQBZIYKWJZDB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.42, ALogP 4.09, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Clc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1
InChIKey: OGJOSCPNLKSUJQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.83, ALogP 4.14, HBA 6, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): O=C(NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: PBMKKGSVSNVDKN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.37, ALogP 2.22, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): Cc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: JDECPQAKEMBILM-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 477.59, ALogP 3.88, HBA 8, HBD 1, PSA 105.9, QED 0.45
Compound (SMILES): Br.CC(=O)NNc1nc(-c2ccc(C)cc2)cs1
InChIKey: ITECOLDHWVQHRZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.32, ALogP 2.58, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NCC1CCCO1
InChIKey: XAOMHSIGNVUHCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.5, ALogP 3.48, HBA 7, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): Cc1nn(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(C)c1Br
InChIKey: ZPKBAFZZJJOWFU-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 376.21, ALogP 2.59, HBA 5, HBD 0, PSA 72.27, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1
InChIKey: KJKRTEBDWADQLS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 346.45, ALogP 3.56, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnc(-c4ccoc4C)n3C)sc2c1
InChIKey: NMFKWQPECCXKNL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.5, ALogP 3.73, HBA 9, HBD 1, PSA 95.07, QED 0.48
Compound (SMILES): CCCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21
InChIKey: MCPSYXFBCBKIQC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.38, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: XAMNSBPLDWUGPK-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 340.43, ALogP 0.85, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): Nc1nc(Cl)cc(NCCc2ccc(O)cc2)n1
InChIKey: RQCJUSKERJXWAP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 264.72, ALogP 2.07, HBA 5, HBD 3, PSA 84.06, QED 0.74
Compound (SMILES): NC(=S)N=Nc1c(O)n(CCCl)c2ccc(Br)cc12
InChIKey: XNUZMEQKCDAJPC-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 361.65, ALogP 3.68, HBA 4, HBD 2, PSA 75.9, QED 0.5
Compound (SMILES): CCCc1cc(C(=O)NCc2cccs2)no1
InChIKey: RJURQLLDTVKROQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.32, ALogP 2.62, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CCC(C)c1ccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIKey: TZFOTTXTXLNUMU-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 423.33, ALogP 5.79, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): COCCCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: LFJHJOQLGZKPCB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.66, ALogP 3.02, HBA 7, HBD 3, PSA 122.45, QED 0.31
Compound (SMILES): CN[C@H](Cc1ccccc1)c1cccc(OC)c1O
InChIKey: MNKSJKLEOTWLDU-CQSZACIVSA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 257.33, ALogP 2.9, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccco2)cc1
InChIKey: VIFUNBNBLYQRGA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.28, ALogP 2.61, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): Cl.Nc1ccc2[nH]c(C3CCCCC3)nc2c1
InChIKey: WTLDJNVTWUIEGX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 215.3, ALogP 3.19, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): COc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21
InChIKey: RUKPFYZCIFCSBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.36, ALogP 3, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1C
InChIKey: GPHJJBBSMSUKCB-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 502.98, ALogP 4.35, HBA 6, HBD 1, PSA 113.61, QED 0.36
Compound (SMILES): Cc1ncsc1CCSc1nnc(O)n1-c1ccccc1
InChIKey: CNGXNMWOBWONQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.43, ALogP 3.07, HBA 7, HBD 1, PSA 63.83, QED 0.73
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H](CO)[C@@H]2CO)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C
InChIKey: HDLGVPPXHNMNEI-QKFIJCJASA-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 518.68
Compound (SMILES): C=CCOCCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O
InChIKey: OUBIGLZJPLNSOY-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  6050 nM (pChEMBL 5.2179999351501465)
Descriptors: MW 387.48, ALogP 3.93, HBA 3, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[I-]
InChIKey: BUXUBGSAKDVDSG-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.6, ALogP 7.61, HBA 0, HBD 0, PSA 3.88, QED 0.23
Compound (SMILES): COCCN(C(=O)Cc1cccs1)C(C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1
InChIKey: NGOYRBSCNCGKMD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.62, ALogP 3.59, HBA 7, HBD 1, PSA 86.33, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIKey: SXQHJEJEQMJASD-PDGQHHTCSA-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 = 3741 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.54, ALogP 3.63, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)cc1
InChIKey: FBLFWPDHQSZVIA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.4, ALogP 3.66, HBA 5, HBD 2, PSA 87.72, QED 0.75
Compound (SMILES): CCCCN(CC)Cc1ccc(CN=C(S)Nc2c(C)cc(C)cc2C)o1
InChIKey: NMRNOEIYVKKYDF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.59, ALogP 5.72, HBA 3, HBD 2, PSA 40.77, QED 0.33
Compound (SMILES): CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)C2c2ccc(C)o2)c1
InChIKey: KVCJJLOAGNMDAH-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 385.42, ALogP 3.21, HBA 6, HBD 1, PSA 89.21, QED 0.7
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)NCc2ccc(F)cc2Cl)c2ccccc21
InChIKey: VCNCPQCHIGSBLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 402.85, ALogP 3.81, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(S)=NNC(=O)CC(C)C)cc1
InChIKey: WKIGDLMKIKGRCE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.39, ALogP 2.25, HBA 4, HBD 3, PSA 79.79, QED 0.26
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(OC)cc4)c3C2=O)CC1
InChIKey: CTWJIWFEMLPZBW-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 451.52, ALogP 3.2, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc(O)cc1
InChIKey: MOTUUYZYYKGOPA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 308.18, ALogP 3.78, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCNC(S)=NNC(=O)c1ccc(OCCCC)cc1
InChIKey: QLTGSMVEOQEKFO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.42, ALogP 2.57, HBA 3, HBD 3, PSA 62.72, QED 0.17
Compound (SMILES): CCC(=O)Nc1nc2n(n1)C(c1ccc(OC)cc1)C=C(c1ccccc1)N2
InChIKey: JCSJMXLBPAWZON-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 375.43, ALogP 3.69, HBA 6, HBD 2, PSA 81.07, QED 0.71
Compound (SMILES): N#C/C(=C\N1CCNC1=S)C(=O)c1ccc2ccccc2c1
InChIKey: DOIZNVFBSUQVLL-RVDMUPIBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.38, ALogP 2.62, HBA 3, HBD 1, PSA 56.13, QED 0.41
Compound (SMILES): Cc1ccccc1Nc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)s1
InChIKey: SQDSXNVQGBEBSG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.48, ALogP 4.66, HBA 9, HBD 1, PSA 99.41, QED 0.35
Compound (SMILES): Fc1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: QWPQRTRZXNQTBN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 261.33, ALogP 3.12, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): COc1ccc(CCNc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
InChIKey: VBIJPPJDAHWQJE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.45, ALogP 1.84, HBA 7, HBD 3, PSA 111.37, QED 0.54
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: OPPBCCYXYMWBNS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.35, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(C)c(C)c2)nc1C
InChIKey: XKNLZBQPGZPRSK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.37, ALogP 3.52, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): CC(O)C[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12.F[B-](F)(F)F
InChIKey: FAZKDDIWTODSDU-UHFFFAOYSA-O
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.78, ALogP 4.03, HBA 3, HBD 1, PSA 45.73, QED 0.79
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(C)c3n2)CC1
InChIKey: TYBHNCJRXMFODS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.4, ALogP 1.14, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: HAOAGNMKVDOQGF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 445.44, ALogP 5.82, HBA 4, HBD 1, PSA 65.78, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)c1
InChIKey: QSNPGNROAXHOHE-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 412.54, ALogP 5.46, HBA 4, HBD 1, PSA 59.29, QED 0.46
Compound (SMILES): CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCCC2
InChIKey: IYOIGOWHIACYIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.63, ALogP 4.58, HBA 7, HBD 1, PSA 94.47, QED 0.39
Compound (SMILES): CC(C)=CC(=O)OCC(=O)NC(=O)NC(C)(C)C
InChIKey: XTXVYUGYVPLUGN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.3, ALogP 1.12, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: NAIMMYRZWGHDCT-DWFNGTSHSA-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 434.54, ALogP 3.86, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc3ccccc3c2=O)cc1
InChIKey: LZHYIVILHQABIV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.6, ALogP 4.26, HBA 7, HBD 1, PSA 76.46, QED 0.32
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1F
InChIKey: SFSSZFWTQALWAS-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 482.46, ALogP 4.58, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCC4)c(=O)c3c2)cc1
InChIKey: HOKGXBGBXWAELL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.54, ALogP 3.4, HBA 5, HBD 3, PSA 117.36, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1
InChIKey: JUXHLKQLGSQYON-JLHYYAGUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.53, ALogP 4.14, HBA 5, HBD 0, PSA 37.71, QED 0.44
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCN1CCOCC1
InChIKey: ACOASYCQTYWSEO-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 416.52, ALogP 2.38, HBA 7, HBD 0, PSA 76.15, QED 0.44
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)NCC2CCCCC2)cc1
InChIKey: FIWOJDHHIMLTPK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.53, ALogP 5.02, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CCN(CCn1cccn1)Cc1nc(-c2ccc(OC)cc2)no1
InChIKey: HDKNEFFTWJUNHC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.39, ALogP 2.46, HBA 7, HBD 0, PSA 69.21, QED 0.63
Compound (SMILES): Cc1cccc2nc(-c3ccccc3)nc(N[C@@H](CO)c3ccccc3)c12
InChIKey: DENDJETVVNZZEF-FQEVSTJZSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 355.44, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc(C(C)C)c2)c1
InChIKey: IMSMDKMTNZYYLM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 347.51, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CN(Cc1c[nH]c2ccccc12)C1CCCCC1
InChIKey: XOXQJWBXMAGITH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.37, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)c1cc[n+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.[Cl-]
InChIKey: WFEZAABAGRXHFC-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 348.43, ALogP 3.47, HBA 3, HBD 1, PSA 45.45, QED 0.69