lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
InChIKey: MYXNWGACZJSMBT-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 432.38, ALogP 0.09, HBA 10, HBD 7, PSA 181.05, QED 0.3
Compound (SMILES): Cc1cccc(CCN(CC(=O)NC(C)(C)C)C(=O)c2csnn2)c1
InChIKey: UWCYFIOOYBZRSX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.48, ALogP 2.45, HBA 5, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1Cc1ccco1
InChIKey: KBUQWKKMMAIIRE-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 495.36, ALogP 5.14, HBA 8, HBD 0, PSA 86.95, QED 0.24
Compound (SMILES): Cc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C
InChIKey: GAXSIFUVFBJBBK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.59, ALogP 5.47, HBA 9, HBD 0, PSA 73.81, QED 0.26
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(C)cc(C)n2)nc1C
InChIKey: GXSBRJGMWGJKSW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.36, ALogP 2.78, HBA 7, HBD 1, PSA 77, QED 0.87
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1nc[nH]n1
InChIKey: ZGSGWCQMQQXMAI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.23, ALogP 0.12, HBA 4, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): COc1cccc(CNS(=O)(=O)/C=C/c2ccc(OC)c(OC)c2)c1
InChIKey: NXCBDMQTKVUBQM-MDZDMXLPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.44, ALogP 2.8, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): CCCC(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: DAONLKYEIFPHMR-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 399.8, ALogP 5.38, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1
InChIKey: QHWZAVGWRMLZRW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.56, ALogP 3.38, HBA 8, HBD 0, PSA 99.44, QED 0.36
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)CCS2
InChIKey: RCMSOYBUDXIVHH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.56, ALogP 5.05, HBA 4, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): O=C(COC(=O)c1ccccc1O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: XJYVKYUBJIFBLM-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 445.5, ALogP 2.44, HBA 7, HBD 3, PSA 134.16, QED 0.58
Compound (SMILES): CCCCC(=O)NCc1nc2cccnc2n1Cc1ccc(OC)cc1
InChIKey: PPDIOEOODDKALH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.44, ALogP 3.29, HBA 5, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1cccc(OC)c1
InChIKey: KTCDLRSNASOVQY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.47, ALogP 2.11, HBA 11, HBD 2, PSA 132.48, QED 0.4
Compound (SMILES): CCCCN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C1=O
InChIKey: ZULJLFVSBORDCJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.38, ALogP 1.16, HBA 5, HBD 3, PSA 121.6, QED 0.49
Compound (SMILES): N#Cc1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: CKAFCEJUHNMRHZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.4, ALogP 4.06, HBA 5, HBD 1, PSA 83.6, QED 0.59
Compound (SMILES): O=[As](O)(O)c1cccnc1
InChIKey: DBWMTOKAPZXGSX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 203.03
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)C(N)=S
InChIKey: RHTVPWVESMJUOP-FPYGCLRLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.26, ALogP 1.61, HBA 4, HBD 1, PSA 68.27, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C)cc(-c3ccc(Cl)cc3)oc2=O)cc1
InChIKey: SAGNQAAEDXSOHH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.81, ALogP 4.83, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2nc(N3CCNCC3)c3ccccc3n2)cc1
InChIKey: LGZKYNWCPRIVDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.44, ALogP 2.77, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1OCc1cc(C(=O)O)oc1C
InChIKey: KSQVYRZSGXKBCD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.3, ALogP 2.58, HBA 6, HBD 2, PSA 115.43, QED 0.79
Compound (SMILES): CCOc1ccc(-n2ccnc(SCC(=O)Nc3ccc(CC)cc3)c2=O)cc1
InChIKey: WHRUVBMCINFCPS-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 409.51, ALogP 3.92, HBA 6, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1
InChIKey: IVGRZVBGHGFPER-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.53, ALogP 3.69, HBA 6, HBD 1, PSA 71.64, QED 0.43
Compound (SMILES): Br.O=C(O)c1cscn1
InChIKey: PTPAIKFTQURKHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 129.14, ALogP 0.84, HBA 3, HBD 1, PSA 50.19, QED 0.61
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2cnn(CC)c2)C1
InChIKey: BJGAJSLAFMHIEZ-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 369.47, ALogP 2.93, HBA 5, HBD 0, PSA 64.43, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCc2ccccc2Cl)c2ccccc21
InChIKey: KIIOLEQACLTJQN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 450.99, ALogP 6.03, HBA 4, HBD 1, PSA 43.26, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2)cc1[N+](=O)[O-]
InChIKey: VLFRUAQPFZHKKQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 375.41, ALogP 2.01, HBA 5, HBD 0, PSA 100.83, QED 0.6
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2cccnc2)cc1OC
InChIKey: JNJUITLPNSIJKX-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1810 nM (pChEMBL 5.742000102996826)
Descriptors: MW 288.3, ALogP 2.36, HBA 5, HBD 1, PSA 69.68, QED 0.91
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2cc(Cl)ccc2Cl)n1.O=C(O)C(=O)O
InChIKey: SFRMUDXOVWIBGF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.33, ALogP 4.29, HBA 6, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): O=C(NN=C1CCCCCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: TUYJDSGJJMYYJL-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 372.47, ALogP 4.98, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)NC2=O)ccc1O
InChIKey: RKUZKQLXNHPGSY-PDGQHHTCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.49, ALogP 3.09, HBA 8, HBD 2, PSA 97.85, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1
InChIKey: VPRIZYNHNCOEKQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.53, ALogP 3.4, HBA 6, HBD 2, PSA 107.08, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(C)cc1C(=O)c1ccn2nc(-c3ccc(Cl)cc3)cc2n1
InChIKey: QKPYDJPQHGDIDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.89, ALogP 4.53, HBA 7, HBD 0, PSA 82.79, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)COC(=O)CNC(=O)c1ccc(Br)o1
InChIKey: NYJIKXCJTYFLMU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.19, ALogP 2.21, HBA 6, HBD 1, PSA 94.84, QED 0.57
Compound (SMILES): CN(C)/C(Cn1cncn1)=C1/N=C(c2ccccc2)OC1=O
InChIKey: GQBOXSXYNMCLPW-OUKQBFOZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.32, ALogP 1.05, HBA 7, HBD 0, PSA 72.61, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)c1ccc(N2CCCCC2)cc1
InChIKey: BIBLZHTZUKVGFY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.35, ALogP 4.05, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)NC(C(F)(F)F)C(F)(F)F)cc1OC
InChIKey: CAVCRTILANCQLO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.28, ALogP 3.04, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(C(C)C)oc3c2)c(C)c1
InChIKey: LJUACYBCVDUONL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 5.13, HBA 3, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): Cc1ccc(Cl)c2sc(N3CCN(C(=O)C4CC4)CC3)nc12
InChIKey: QKMYPALOTZGVAL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 335.86, ALogP 3.32, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)c1C
InChIKey: YVTROUKQHMBWRO-VAWYXSNFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.45, ALogP 4.04, HBA 6, HBD 2, PSA 101.3, QED 0.45
Compound (SMILES): CN1c2ccccc2C(O)=C(C(=O)Nc2ccccc2)S1(=O)=O
InChIKey: CLKKWQOKQDVKQN-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 330.37, ALogP 2.33, HBA 4, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NCC1CCCO1
InChIKey: HNGLZPGVDVLMPF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.36, ALogP 1.6, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc(C(=O)NC2CC2)cc1
InChIKey: XIXZSCDNSBHSHG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.42, ALogP 2.58, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc(O)c2sccc2n1
InChIKey: BGEGFGQSZJXDPA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.84, ALogP 3.95, HBA 7, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: WCYWKYHHFCKPME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.84, ALogP 2.19, HBA 5, HBD 0, PSA 56.75, QED 0.78
Compound (SMILES): Fc1ccc(-c2nc(Nc3cccc(Cl)c3)nc3c2COc2ccccc2-3)cc1
InChIKey: CWAFEVCTOCKENZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.84, ALogP 6.24, HBA 4, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccc(Cl)cc1Cl)c1ccco1
InChIKey: AJHCXYJZHMTSGC-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.26, ALogP 4.34, HBA 5, HBD 1, PSA 79.98, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)n1
InChIKey: VIJWAQOWZAKQKL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.5, ALogP 1.78, HBA 6, HBD 1, PSA 97.19, QED 0.86
Compound (SMILES): CN(CCO)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3
InChIKey: LATZCJVBUNOHSY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.49, ALogP 1.99, HBA 8, HBD 1, PSA 74.61, QED 0.74
Compound (SMILES): CCC(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1
InChIKey: GIEPFYDQJPSWST-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 2.03, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccccc2)cc1
InChIKey: CPOWZIXHBSXQBH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 1.7, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CC1=C(C(=O)OCCc2ccccc2)C(c2ccsc2)NC(=O)N1C
InChIKey: DIVPLNCJJOEBOO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.45, ALogP 3.5, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1cc(NC2CCCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: FCUKOCKCWNINSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): COc1cc(C)nc(SCC(N)=O)n1
InChIKey: JSAKXVRQXAMYQQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 213.26, ALogP 0.37, HBA 5, HBD 1, PSA 78.1, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1cccnc1
InChIKey: TWDKAMVLVSGLEG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 2.38, HBA 5, HBD 0, PSA 62.63, QED 0.86
Compound (SMILES): O=C(CSc1nnc2ccccn12)N1CCc2ccccc2C1
InChIKey: ONBFIMNJWMDISZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.41, ALogP 2.41, HBA 5, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): c1ccc(CN2CCN=C2c2cccnc2)cc1
InChIKey: QCDNOTFCTZQPCL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.31, ALogP 2.34, HBA 3, HBD 0, PSA 28.49, QED 0.82
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1
InChIKey: YJBJHCHLDSUXCD-ACCUITESSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.57, ALogP 2.36, HBA 6, HBD 1, PSA 95.75, QED 0.75
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cnccn2)cc1
InChIKey: DHWRCNJGKALIHN-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 397.48, ALogP 0.92, HBA 6, HBD 2, PSA 96.45, QED 0.65
Compound (SMILES): N#Cc1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1
InChIKey: XWDVZZQVDVUYQZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.3, ALogP 0.75, HBA 6, HBD 0, PSA 91.58, QED 0.82
Compound (SMILES): NC(=NOCc1cccc([N+](=O)[O-])c1)c1nonc1N
InChIKey: TVOGAWOCEBSXMF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.23, ALogP 0.4, HBA 8, HBD 2, PSA 155.69, QED 0.34
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)N2CCc3ccccc32)n1C
InChIKey: KQYIQEHHJWULDG-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 394.5, ALogP 3.38, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIKey: ABSMQHZJSTUMNZ-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 445.59, ALogP 2.81, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): O=C(NC(=S)N1CCCCC1)c1cccnc1
InChIKey: AZPYUTTUFFOFQX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.34, ALogP 1.58, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CC(=O)c1ccc2c(c1)Cc1cc(C(C)=O)ccc1-2
InChIKey: RIRYGERFWHUZBT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 250.3, ALogP 3.66, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc(OC)c1OC
InChIKey: WXTKKVGAQYDMKV-JXMROGBWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.48, ALogP 3.41, HBA 7, HBD 1, PSA 91.68, QED 0.6
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cccc(F)c1
InChIKey: QYIVHYFBTRBEAY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.35, ALogP 3.12, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21
InChIKey: IEIZQWBKZVZJAU-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 307.35, ALogP 3.44, HBA 4, HBD 0, PSA 48.3, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3nn(C)c4c3CSc3ccc(C)cc3-4)CC2)c1
InChIKey: LDIVQGGMAYXCQY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.57, ALogP 3.97, HBA 6, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): CCCN1CN(Cc2ccccc2)CC2=C1CC(C)(C)CC2=O.Cl
InChIKey: FVEUDSXLERAMKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.46, ALogP 3.81, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(Cl)cc4)oc4ccccc34)no2)cc1
InChIKey: PQRZIDRNIYIZTM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.88, ALogP 6.23, HBA 6, HBD 1, PSA 94.57, QED 0.29
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: UFOISNNFDATRKA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.48, ALogP 2.22, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2
InChIKey: YGUSOHVCZLXHLF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.92, ALogP 3.54, HBA 5, HBD 1, PSA 63.3, QED 0.67
Compound (SMILES): CCC12OC(=N)C(C#N)(C1C)C(C#N)(C#N)C(c1ccccc1)O2
InChIKey: DGIUXQKRNRYSEY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 3.05, HBA 6, HBD 1, PSA 113.68, QED 0.9
Compound (SMILES): CCNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: HHDMAKDBPXTCHI-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 305.45, ALogP 3.56, HBA 5, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CCOc1ccc(OC(=O)NC(c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: AFXGTOKQHYHJBU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.68, ALogP 5.29, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1.Cl
InChIKey: SUVOUDMHQHUTGI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.37, ALogP 2.1, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1
InChIKey: FGBQJXHRXVVQDB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.71, ALogP 4.85, HBA 6, HBD 1, PSA 51.71, QED 0.48
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1F
InChIKey: GANSNRWIWDDVPU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.41, ALogP 3.4, HBA 6, HBD 1, PSA 92.62, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(SC)ns2)cc1
InChIKey: ITFXRGLPMSKVAU-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 327.46, ALogP 3, HBA 7, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1Cc1ccco1
InChIKey: QLNGKZGITSQEFS-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 347.37, ALogP 2.69, HBA 4, HBD 1, PSA 75.44, QED 0.77
Compound (SMILES): O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1
InChIKey: DIDNPEMHDKCSED-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 377.85, ALogP 2.2, HBA 4, HBD 2, PSA 87.63, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1C2CCCCC21
InChIKey: RTUBZGXBNCXVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.74, ALogP 3.71, HBA 1, HBD 1, PSA 29.1, QED 0.85