lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2C)C1=O
InChIKey: ZONLYPIJWOAPRU-DSTXHIGZSA-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 341.44, ALogP 3.83, HBA 5, HBD 0, PSA 58.17, QED 0.61
Compound (SMILES): O=C(N/N=C/c1ccsc1)c1ccc2c(c1)OCO2
InChIKey: LEAYGBWDTRMGPE-MKMNVTDBSA-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 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: XGONKKIMJJKGCT-LPYMAVHISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.42, ALogP 3.79, HBA 6, HBD 1, PSA 81.4, QED 0.56
Compound (SMILES): CCCCCCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21
InChIKey: PJCCQFZUMKFQBK-MFKUBSTISA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.46, ALogP 4.19, HBA 5, HBD 2, PSA 83.69, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccncc1
InChIKey: QVLZZOSLQSNVAU-HYARGMPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.38, ALogP 3.42, HBA 4, HBD 1, PSA 63.58, QED 0.56
Compound (SMILES): C=CCOc1ccc(/C=N/c2ccc(Cl)cc2)c(O)c1
InChIKey: MLQATICQPCCUKH-WOJGMQOQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.75, ALogP 4.36, HBA 3, HBD 1, PSA 41.82, QED 0.66
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(C)o1
InChIKey: DAICCKGNORJWMS-UXBLZVDNSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 196.21, ALogP 1.67, HBA 4, HBD 1, PSA 63.83, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1cccc(NC(=O)C(C)(C)C)c1
InChIKey: XZWMDXUFUGSBCS-VULFUBBASA-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 486.37, ALogP 4.43, HBA 6, HBD 2, PSA 101.52, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccccc2)cc1OC
InChIKey: JEIUAISUPHEZDV-DEDYPNTBSA-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 355.39, ALogP 2.57, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): C/C(=N\NC1=NCCN1)c1ccccc1
InChIKey: PDXXTZJRUYDIFK-NTEUORMPSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12913.24 nM (pChEMBL 4.888999938964844)
Descriptors: MW 202.26, ALogP 0.96, HBA 4, HBD 2, PSA 48.78, QED 0.55
Compound (SMILES): CCCCOc1ccc(/C=c2\sc3ncnn3c2=O)cc1
InChIKey: ICMFAXCJZSLDPQ-LCYFTJDESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.37, ALogP 1.88, HBA 6, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): COc1ccc(OCC(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)cc1
InChIKey: ZPNIUPQYJKSRBU-PXLXIMEGSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.41, ALogP 2.8, HBA 6, HBD 1, PSA 77.74, QED 0.52
Compound (SMILES): O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(F)cc1
InChIKey: IGJSJSQDHSUTAK-VCHYOVAHSA-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 348.4, ALogP 1.81, HBA 6, HBD 1, PSA 66.82, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)oc2c1/C(=N\O)CC(C)(C)C2
InChIKey: PAZUVWJISNOXFV-QPEQYQDCSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 237.25, ALogP 2.44, HBA 4, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(N(C)C)cc3)CC2)cc1
InChIKey: YXAMMGSXGMHYQR-CJLVFECKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.48, ALogP 3.21, HBA 4, HBD 0, PSA 22.08, QED 0.78
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: WAHHGMBMZPUBDN-UUYOSTAYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.39, ALogP 3.2, HBA 4, HBD 2, PSA 87.63, QED 0.6
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIKey: VUKXBMBHHHCPNV-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.4, ALogP 3.37, HBA 6, HBD 2, PSA 92.93, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)C(=O)N/N=C/c1cccs1
InChIKey: PYMMUDBWTKOFDH-KPKJPENVSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 253.33, ALogP 1.11, HBA 4, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)OCO3)c1
InChIKey: RJMPLBALLDQZKW-WQRHYEAKSA-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 378.41, ALogP 2.13, HBA 7, HBD 1, PSA 95.45, QED 0.61
Compound (SMILES): COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC
InChIKey: ICFKLKQOILGPIY-LGJNPRDNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.48, ALogP 2.84, HBA 10, HBD 0, PSA 105.65, QED 0.35
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIKey: ZOCNZYYEEUHHLV-ZMOGYAJESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.89, ALogP 4.47, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1Cn1cc(Cl)cn1
InChIKey: GYEYBHGQQWQMEU-LSFURLLWSA-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 403.27, ALogP 4.01, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): CCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1ccc(C)c(C)c1
InChIKey: YIWVFBQFESZRHO-CUNGHOPLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.45, ALogP 4.32, HBA 4, HBD 0, PSA 45.56, QED 0.78
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2Cl)c1CN1CCOCC1
InChIKey: VOJIRSXTDBJIRS-ODCIPOBUSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 466.29, ALogP 1.14, HBA 11, HBD 2, PSA 149.58, QED 0.4
Compound (SMILES): C=CCc1cc(/C=N/NC(=O)CSc2nnc(CCCc3ccc(OC)cc3)o2)cc(OC)c1O
InChIKey: XBOOVPTXLQVZPL-CVKSISIWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.59, ALogP 3.94, HBA 9, HBD 2, PSA 119.07, QED 0.16
Compound (SMILES): CCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(C(C)=O)cc1
InChIKey: RMRNPHQJIWMPGA-ZCXUNETKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.49, ALogP 2.29, HBA 5, HBD 0, PSA 83.88, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\S(=O)(=O)c3cccc(Cl)c3)N1CC2
InChIKey: IDCHNWYLAKJAAZ-NJNXFGOHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.94, ALogP 4.03, HBA 5, HBD 0, PSA 91.99, QED 0.69
Compound (SMILES): C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1cccs1
InChIKey: ZWXWUKSQZWXXFY-REZTVBANSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.41, ALogP 3.69, HBA 6, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(F)c21
InChIKey: ZGYYAMRPNAHPIZ-ICFOKQHNSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.33, ALogP 3.03, HBA 5, HBD 0, PSA 77.5, QED 0.53
Compound (SMILES): O=C(O)c1ccc(/N=C2\SCC(=O)N2Cc2ccccc2)cc1
InChIKey: USTPNGHYQGSMHJ-ZCXUNETKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.38, ALogP 3.15, HBA 4, HBD 1, PSA 69.97, QED 0.94
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: FRDPRSVGUKUCQI-CXUHLZMHSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67608 nM (pChEMBL 4.170000076293945)
Descriptors: MW 280.29, ALogP 2.71, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): Oc1cccc(/C=N/N2CCCCC2)c1O
InChIKey: FSGFSLJXMWANGU-UKTHLTGXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 220.27, ALogP 1.92, HBA 4, HBD 2, PSA 56.06, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)CN1CCN(Cc2ccc(C)cc2)CC1)c1ccncc1
InChIKey: HLKYTGVSIPJJGD-PTGBLXJZSA-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 365.48, ALogP 2.05, HBA 5, HBD 1, PSA 60.83, QED 0.63
Compound (SMILES): CCCC/C(=N\c1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: FDOPIGXRPCRIOM-LKUDQCMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 5.92, HBA 4, HBD 1, PSA 58.89, QED 0.61
Compound (SMILES): CCC/N=C(\C)c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
InChIKey: JETGYDWCXAZVHU-HYARGMPZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.49, ALogP 5.07, HBA 6, HBD 1, PSA 63.3, QED 0.49
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1
InChIKey: HFFDIBUCHNLZJM-LQGKIZFRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.49, ALogP 3.55, HBA 7, HBD 2, PSA 96.06, QED 0.49
Compound (SMILES): COc1cccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1O
InChIKey: FMBUOOXHFJIJBX-LICLKQGHSA-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 345.38, ALogP 1.82, HBA 6, HBD 1, PSA 91.56, QED 0.68
Compound (SMILES): CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccccc1
InChIKey: OLHQJXCIPBJPCN-WSDLNYQXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.41, ALogP 2.37, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1OC
InChIKey: UQAHWZRQVPQFNP-LNVKXUELSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.5, ALogP 2.75, HBA 6, HBD 1, PSA 94.22, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1OC
InChIKey: IBECMYCKDXUUSJ-OEAKJJBVSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.58, ALogP 3.42, HBA 7, HBD 1, PSA 97.3, QED 0.38
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: LVIFLDFEQGMDBS-SZXQPVLSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 457.45, ALogP 1.95, HBA 9, HBD 0, PSA 120.21, QED 0.43
Compound (SMILES): C/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1sc(-c2ccccc2)nc1C
InChIKey: XAWKBHAPTFFWHC-DHRITJCHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.41, ALogP 5.72, HBA 5, HBD 0, PSA 51.55, QED 0.32
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc[nH]2)[nH]n1
InChIKey: OXYWSTQRYPWJRD-WUXMJOGZSA-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 217.23, ALogP 0.81, HBA 3, HBD 3, PSA 85.93, QED 0.52
Compound (SMILES): Cc1ccc(O)c(/C=N/c2cc(C)ccc2O)c1
InChIKey: UTHLVLSLNAURQL-CXUHLZMHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.79
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: KQYWPTWMBRPYPZ-QGOAFFKASA-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 311.34, ALogP 3.33, HBA 4, HBD 1, PSA 84.6, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)CNc2nnc(O)nc2O)ccc1O
InChIKey: AVLKQJXYLBZMPQ-PJQLUOCWSA-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 334.29, ALogP -0.44, HBA 10, HBD 5, PSA 162.08, QED 0.35
Compound (SMILES): O=C(/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1F)C1CCCCC1
InChIKey: QIWYPYBVRVDVPS-ZZEZOPTASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.51, ALogP 3.01, HBA 4, HBD 0, PSA 66.81, QED 0.77
Compound (SMILES): Cc1cc(/N=C/c2cc(Br)ccc2O)no1
InChIKey: FPFBEVQHLLUVKZ-AWNIVKPZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.11, ALogP 3.2, HBA 4, HBD 1, PSA 58.62, QED 0.86
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: WRZWWTTWHQXDIK-FEZYOMQXSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.45, ALogP 4.49, HBA 8, HBD 2, PSA 152.13, QED 0.29
Compound (SMILES): C/C(=N\O)c1oc2ccc3c(C)cc(=O)oc3c2c1C
InChIKey: VEUCARGUUJVDOF-CXUHLZMHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.27, ALogP 3.35, HBA 5, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): Fc1ccc(Cl)cc1/C=N/n1cnnc1SCc1ccccc1
InChIKey: LQMPTKPUTGMKAX-AWQFTUOYSA-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 346.82, ALogP 4.25, HBA 5, HBD 0, PSA 43.07, QED 0.51
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ccc(Cl)nn2)cc1
InChIKey: YOZKAXWBSRJVDP-VGOFMYFVSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 276.68, ALogP 2.27, HBA 5, HBD 2, PSA 87.47, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc(C)cc1C
InChIKey: PMWAENXKVPHDLY-WOJGMQOQSA-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 402.13, ALogP 4.04, HBA 2, HBD 1, PSA 41.46, QED 0.46
Compound (SMILES): Nc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIKey: ZGDOMHJLTAZPFC-CFRMEGHHSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.83, ALogP 3.91, HBA 5, HBD 2, PSA 93.78, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cccnc2)cc1
InChIKey: HUDQYVNEQZZAQY-MHWRWJLKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.28, ALogP 1.85, HBA 4, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)O/N=C(\c1ccccc1)c1ccccn1
InChIKey: NSYYPXJWGBACLR-PTGBLXJZSA-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 351.79, ALogP 4.74, HBA 4, HBD 1, PSA 63.58, QED 0.42
Compound (SMILES): CN1C/C(=N\S(=O)(=O)c2ccccc2)N(C)C1=O
InChIKey: KNLQZBULKGJPJK-ZRDIBKRKSA-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 267.31, ALogP 0.77, HBA 3, HBD 0, PSA 70.05, QED 0.79
Compound (SMILES): CC(C)COC(=O)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl
InChIKey: OVHPBLYWNQJIJB-GZIVZEMBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.81, ALogP 3.89, HBA 7, HBD 0, PSA 82.51, QED 0.48
Compound (SMILES): COc1ccccc1-c1nc2s/c(=C\c3cccs3)c(=O)n2n1
InChIKey: PAIVVHXBTVZLGE-LCYFTJDESA-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 341.42, ALogP 2.44, HBA 7, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccc(Cl)cc1
InChIKey: YSSOOUMHMDVOLW-UDWIEESQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.8, ALogP 2.67, HBA 4, HBD 2, PSA 83.7, QED 0.6
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1c[nH]c2ccccc12
InChIKey: DTLGIDACFIIDQL-BUVRLJJBSA-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 375.48, ALogP 2.44, HBA 4, HBD 2, PSA 63.73, QED 0.51
Compound (SMILES): Oc1oc(-c2ccccc2Br)nc1/C=N/c1ccc(Br)cn1
InChIKey: DTCCRRVBBAWKOF-UFWORHAWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.06, ALogP 4.72, HBA 5, HBD 1, PSA 71.51, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1
InChIKey: OQOIRLLAYYSGJJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.53, ALogP 3.14, HBA 6, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]c(C)c(C(=O)N/N=C/c3cccc(OC)c3O)c2C)c1O
InChIKey: VOEWPZDGLNIHGI-KOZSXFMUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.49, ALogP 2.59, HBA 8, HBD 5, PSA 157.63, QED 0.25
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc(F)cc1
InChIKey: BJBOEQQCZOQOHF-GIJQJNRQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.29, ALogP 2.3, HBA 5, HBD 2, PSA 96.63, QED 0.49
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1c[nH]c2ccccc12
InChIKey: IGIRJKJCEDNZIA-ODLFYWEKSA-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 392.28, ALogP 3.63, HBA 3, HBD 2, PSA 74.32, QED 0.53
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C1\CCCc2ccccc21
InChIKey: IUVYAJOFMODWQI-XTQSDGFTSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.42, ALogP 4.24, HBA 2, HBD 1, PSA 41.46, QED 0.72
Compound (SMILES): CCOC(=O)N/N=C(C)/C=C/c1ccccc1
InChIKey: KRBQTFTWPMYWMH-QDCWQMMGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.28, ALogP 2.82, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): COCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(NC(C)=O)ccc21
InChIKey: VSVFIVJFLZPKAI-QJGFGJJLSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.51, ALogP 3.51, HBA 6, HBD 1, PSA 72.69, QED 0.64
Compound (SMILES): CC(=O)O.CC(NO)/C(=N\O)c1cccs1
InChIKey: HBTKOLOWBUJMSK-BXTVWIJMSA-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 186.24, ALogP 1.29, HBA 5, HBD 3, PSA 64.85, QED 0.38
Compound (SMILES): O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1cnc(-c2ccccc2)s1
InChIKey: KNPLWQIDOMNDFF-AUEPDCJTSA-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 405.31, ALogP 5.89, HBA 5, HBD 0, PSA 51.55, QED 0.28
Compound (SMILES): COc1cc(OC)cc(C(=O)/N=c2\sc3ccccc3n2C)c1
InChIKey: MEJLBUBBHNGMJK-ZCXUNETKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.39, ALogP 3, HBA 5, HBD 0, PSA 52.82, QED 0.74
Compound (SMILES): Cn1c(SCC(=O)N/N=C/c2ccco2)nc2ccccc21
InChIKey: BJRHQKAFPRMTEH-CXUHLZMHSA-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 314.37, ALogP 2.41, HBA 6, HBD 1, PSA 72.42, QED 0.45
Compound (SMILES): C/C(=N\O)C(C)(C)Nc1cccc(Br)c1
InChIKey: QDFLLLZIGQWKHN-RIYZIHGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.16, ALogP 3.49, HBA 3, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): C/C(=N\Nc1cc(N2CCOCC2)nc(C)n1)c1ccc(F)cc1
InChIKey: XEMBTCUNACMZFD-CIAFOILYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.38, ALogP 2.6, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): CC(C)/N=C1\SCC(C)(/C=N/O)S1
InChIKey: APMJQTKCTQKPFR-SXFWLWNESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.35, ALogP 2.45, HBA 5, HBD 1, PSA 44.95, QED 0.44
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C\c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c1C#N
InChIKey: UROSPMYGEWNTDM-FTCYSYDXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499.49, ALogP 4.36, HBA 7, HBD 1, PSA 101.53, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)CC1(C)OCCO1)c1cccs1
InChIKey: RITSPRFUQNYHDY-UKTHLTGXSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 268.34, ALogP 1.74, HBA 5, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(OCc2ccccc2)cc1
InChIKey: WWOGBFTYJYMQHT-VXLYETTFSA-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 278.31, ALogP 2.74, HBA 5, HBD 0, PSA 52.3, QED 0.67
Compound (SMILES): C(=N/n1cnnc1SCc1ccccc1)\c1ccco1
InChIKey: TUBZLUFJAHTAGC-CXUHLZMHSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.34, ALogP 3.05, HBA 6, HBD 0, PSA 56.21, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/C(N)=O
InChIKey: JJYIOZSRKCDLFJ-VQHVLOKHSA-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 167.25, ALogP 2.16, HBA 1, HBD 1, PSA 43.09, QED 0.51
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2ncnn2C1c1ccc(OC)c(OC)c1
InChIKey: JWWUOGUVVBAIEL-FBMGVBCBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.43, ALogP 3.58, HBA 8, HBD 1, PSA 90.99, QED 0.59
Compound (SMILES): C/C(=N/NC(=O)c1ccncc1)C1=C(O)CC(C)(C)CC1=O
InChIKey: BLNCDVFLUDWNNZ-ZDLGFXPLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.35, ALogP 2.39, HBA 5, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: OMISJANQCOPYOY-WSDLNYQXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.85, ALogP 3.67, HBA 5, HBD 1, PSA 68.51, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: JYRGZTGXRHSHHB-CPNJWEJPSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 345.42, ALogP 2.66, HBA 4, HBD 2, PSA 87.63, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1nc2ccccn2c1C)c1ccc2c(c1)OCO2
InChIKey: YCQXXDDOMKEXIV-RGVLZGJSSA-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 336.35, ALogP 2.53, HBA 6, HBD 1, PSA 77.22, QED 0.59
Compound (SMILES): Cn1c2c([n+]([O-])c1-c1ccccc1)/C(=N/O)CCC2
InChIKey: JDPRYHPNXWVRRW-RVDMUPIBSA-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 257.29, ALogP 1.84, HBA 4, HBD 1, PSA 64.46, QED 0.37
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: IXHHBPFTXUDLMS-QBFSEMIESA-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 297.72, ALogP 2.39, HBA 5, HBD 0, PSA 77.5, QED 0.63
Compound (SMILES): O=C1N=C(c2ccccc2)N(c2ccccc2)C(=O)/C1=C(/O)c1ccccc1
InChIKey: FMIYIDKQEWNYCF-FMQUCBEESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.39, ALogP 3.98, HBA 3, HBD 1, PSA 69.97, QED 0.43
Compound (SMILES): Oc1ccc(/C=N/N=C/c2ccc(O)cc2)cc1
InChIKey: UKWBKIBZVTUBQP-KAVGSWPWSA-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 240.26, ALogP 2.55, HBA 4, HBD 2, PSA 65.18, QED 0.64