lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)c1
InChIKey: MACAYIBJENZGLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.47, ALogP 0.93, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): CCc1nc(N2CCN(S(C)(=O)=O)CC2)c2c3c(sc2n1)CCCC3
InChIKey: MOXXHOWRXNHAGU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.54, ALogP 2.21, HBA 6, HBD 0, PSA 66.4, QED 0.82
Compound (SMILES): CCCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C
InChIKey: LLBWHYLENVJWQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 4.33, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): Cc1c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIKey: JBFWEZSOVJMTCW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.41, ALogP 2.19, HBA 7, HBD 1, PSA 116.24, QED 0.53
Compound (SMILES): O=C(O)CSc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIKey: OFSQPNMSDPKEQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.28, ALogP 4.3, HBA 5, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): COc1ccccc1OCCCCNCCO
InChIKey: FIEFEJTUAOFLNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.31, ALogP 1.44, HBA 4, HBD 2, PSA 50.72, QED 0.64
Compound (SMILES): CCOc1ccc(-c2cn(-c3ccc(C)cc3)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1
InChIKey: ACFJIZMQDUNDGR-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 457.6, ALogP 6.29, HBA 5, HBD 1, PSA 56.15, QED 0.32
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1
InChIKey: ZQFKKFVCVDYZMQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.54, ALogP 2.97, HBA 5, HBD 2, PSA 108.57, QED 0.59
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1
InChIKey: PLHKLELKFFWDQR-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 365.41, ALogP 1.5, HBA 6, HBD 1, PSA 97.83, QED 0.8
Compound (SMILES): Cn1c(-c2ccccc2)cnc1N
InChIKey: JCXDQWPBUIEPRY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 173.22, ALogP 1.67, HBA 3, HBD 1, PSA 43.84, QED 0.71
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIKey: UTZGUDHIXVGLBV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.39, ALogP 1.42, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COC(=O)c1cc(-c2c[nH]c3ccccc23)[nH]n1
InChIKey: OKFMGDVQFVYLLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 2.34, HBA 3, HBD 2, PSA 70.77, QED 0.68
Compound (SMILES): Cc1ccc(C2c3sc(O)nc3SC3C(=O)NC(=O)C32)cc1
InChIKey: MIEJUNNYFIZEEM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.41, ALogP 2.04, HBA 6, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cc3)ncnc21
InChIKey: GXCHGJSAROBTGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.7, ALogP 2.76, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NC(C)C)CC3)c21
InChIKey: ANEJDGSPJMWWBI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.43, ALogP 2.67, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(CN2CCCCC2)c(O)c2ncccc12
InChIKey: KCCMIWWVDARKLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.37, ALogP 2.88, HBA 4, HBD 2, PSA 65.46, QED 0.86
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NCC(=O)c4ccccc4)c2=O)C(=O)CCC3)cc1
InChIKey: IEFCLJAVQNNKNM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.46, ALogP 3.28, HBA 5, HBD 1, PSA 85.24, QED 0.65
Compound (SMILES): COc1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2)nc1S
InChIKey: CMTMTLVIGYPLGJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.37, ALogP 3.74, HBA 6, HBD 1, PSA 70.19, QED 0.45
Compound (SMILES): CCCCOc1ccccc1C1C(C(=O)OC)=CN(CC)C=C1C(=O)OC
InChIKey: SHMHORUIXJUSPP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.45, ALogP 3.4, HBA 6, HBD 0, PSA 65.07, QED 0.51
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2cccc(Cl)c2)c(C(F)(F)F)o1
InChIKey: SKTQWXALPWUTCU-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 347.68, ALogP 2.73, HBA 4, HBD 2, PSA 84.23, QED 0.82
Compound (SMILES): CC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIKey: AKOXIUKCNHVCSQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.3, ALogP 3.34, HBA 6, HBD 0, PSA 99.65, QED 0.4
Compound (SMILES): O=c1c[n+]([O-])c2ccccc2n1OCc1c(F)cccc1F
InChIKey: STWFWAJTADOTOF-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.25, ALogP 1.54, HBA 4, HBD 0, PSA 58.17, QED 0.54
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc2noc(-c3cccc(F)c3)c2c1
InChIKey: VGHZNGUSIBINBU-CMDGGOBGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.33, ALogP 3.89, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)ccc1NC(=O)Cc1ccccc1
InChIKey: RFWWSZGFFFJTGB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.41, ALogP 4.43, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RPHATOZYKSQHMP-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 492.03, ALogP 2.54, HBA 7, HBD 1, PSA 101.53, QED 0.42
Compound (SMILES): COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIKey: IWKAYWNVDKQRMS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.52, ALogP 3.46, HBA 6, HBD 1, PSA 82.33, QED 0.4
Compound (SMILES): CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C
InChIKey: BMEYCXVAQSYVPR-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 346.42, ALogP 3.25, HBA 5, HBD 0, PSA 69.67, QED 0.46
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3C2c2cccs2)c1
InChIKey: SBKFWOCLZACAOQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.46, ALogP 3.28, HBA 8, HBD 2, PSA 90.3, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc2cc(-c3ccccc3)nn12
InChIKey: ZWWJRZXOLCOVLO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.35, ALogP 5.14, HBA 4, HBD 0, PSA 30.19, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Oc2cc(OC)cc(OC)c2C(C)=O)cc1
InChIKey: BEEPCCLHKSMYTD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.34, ALogP 3.13, HBA 6, HBD 0, PSA 71.06, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)CC1
InChIKey: XPLWVAUSIBMBIB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.56, ALogP 3.67, HBA 7, HBD 1, PSA 83.71, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc(S)n2-c2ccccc2)cc1
InChIKey: LALVKWMNBBEACB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 267.36, ALogP 3.53, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CSc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FEOPHKIAPXXDQZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.53, ALogP 3.9, HBA 3, HBD 0, PSA 6.48, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3Br)c(C)o2)cc1
InChIKey: ZBURRBXFYFNZER-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.38, ALogP 3.65, HBA 6, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): COc1ccc(CCNc2nc3ccccc3c3nc(-c4cccc(C)c4)nn23)cc1OC
InChIKey: ZIJMBJGUVVFCEP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.52, ALogP 4.92, HBA 7, HBD 1, PSA 73.57, QED 0.39
Compound (SMILES): O=C(NC(=S)NCCC1=CCCCC1)c1ccco1
InChIKey: NMPTXOFVGXIWRZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.38, ALogP 2.77, HBA 3, HBD 2, PSA 54.27, QED 0.66
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccco1
InChIKey: VCKGTDUIJFMUDS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.44, ALogP 1.96, HBA 7, HBD 1, PSA 118.81, QED 0.57
Compound (SMILES): c1ccc(CNCCN2CCNCC2)nc1
InChIKey: KRQSKMDJMSKNLA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 220.32, ALogP 0.08, HBA 4, HBD 2, PSA 40.19, QED 0.69
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(O)n2)s1
InChIKey: RUNOLPUOXBHEGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.54, ALogP 3.26, HBA 9, HBD 3, PSA 121.12, QED 0.37
Compound (SMILES): COc1cc(NCCCCCCCN)c2ncccc2c1.O=C(O)CCC(=O)O
InChIKey: HCDAXSNLMMWTMG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.41, ALogP 3.56, HBA 4, HBD 2, PSA 60.17, QED 0.69
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1
InChIKey: JEFDDWNLQLEYIC-GXDHUFHOSA-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 312.37, ALogP 2.81, HBA 4, HBD 1, PSA 71.35, QED 0.69
Compound (SMILES): O=C(CSc1nc(O)cc(O)n1)N1c2ccccc2Sc2ccccc21
InChIKey: NNBPOXQYBFPHQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.45, ALogP 3.81, HBA 7, HBD 2, PSA 86.55, QED 0.53
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1cccnc1Cl
InChIKey: LXOOLQHIHAIAAC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.74, ALogP 2.99, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O
InChIKey: AOKXAGNOTFDICG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 521.61, ALogP 4.03, HBA 5, HBD 1, PSA 86.79, QED 0.53
Compound (SMILES): CC(=O)Nc1nonc1NC(=O)CSc1nc2ccccc2o1
InChIKey: GKWRLSCSDDSZCN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.33, ALogP 1.9, HBA 8, HBD 2, PSA 123.15, QED 0.68
Compound (SMILES): Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: NIOQXFRLZIIVCT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 210.24, ALogP 2, HBA 4, HBD 1, PSA 56.73, QED 0.62
Compound (SMILES): C=CCc1cc(OC)ccc1OCCOCCN1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: KXCRSUKUJCZRMC-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 367.49, ALogP 3.88, HBA 4, HBD 0, PSA 30.93, QED 0.47
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1)c1ccco1
InChIKey: PPGOQBRTBZUXBN-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 433.46, ALogP 4.27, HBA 5, HBD 2, PSA 100.88, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2n1)C(C)C.O=CO.O=CO
InChIKey: DEXUFLMDLXHVJE-NCNHJHKDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: UNOBPYPARGRHKO-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 492.02, ALogP 3.85, HBA 6, HBD 1, PSA 88.6, QED 0.34
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: GNGHRCOJLDAFAW-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 281.14, ALogP 3.83, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc2cccnc12
InChIKey: QBYPCCFDXFXURG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.48, ALogP 5.05, HBA 5, HBD 1, PSA 85.36, QED 0.31
Compound (SMILES): COC(=O)Cc1c(C)[nH]c2nc(NCc3ccc(Br)cc3)nn2c1=O
InChIKey: KOIGSIAKWUARCL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.24, ALogP 1.82, HBA 7, HBD 2, PSA 101.38, QED 0.63
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)Cc3ccccc3Br)cc12
InChIKey: ZLRPEZXQUOLUFT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.4, ALogP 5.72, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1
InChIKey: RRPHZGUPWQGHEF-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 291.39, ALogP 4.41, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YXAUTOXRZSFULD-XYFQYJLHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 586.64, ALogP 3.91, HBA 9, HBD 1, PSA 99.16, QED 0.42
Compound (SMILES): O=C(CC(c1ccc(F)cc1)c1ccco1)N1CCCC1
InChIKey: QKRWAYNFRANIMC-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 287.33, ALogP 3.56, HBA 2, HBD 0, PSA 33.45, QED 0.86
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)cc1
InChIKey: WIZMDCQMBSVJMT-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 403.52, ALogP 1.66, HBA 5, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccccc3C(=O)OC)c21
InChIKey: RHKXZNSIHRWGHX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.34, ALogP 3.34, HBA 5, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): CCCCN(CCCC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O
InChIKey: ZETGXEIPHRFHOI-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 490.67, ALogP 2.96, HBA 6, HBD 1, PSA 91.72, QED 0.49
Compound (SMILES): Cc1cccc(Cc2c(C)nc3c(C(=O)NCc4ccco4)cnn3c2C)c1
InChIKey: OBUVLPAOWIXQOS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): CN1C(=O)CC(n2c(CO)nc3ccccc32)C1=O
InChIKey: YMPIEMCEWWTYAN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.26, ALogP 0.46, HBA 5, HBD 1, PSA 75.43, QED 0.79
Compound (SMILES): COc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1OC
InChIKey: WVRCLDWKEJPKFN-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 443.52, ALogP 3.59, HBA 6, HBD 0, PSA 86.05, QED 0.58
Compound (SMILES): Cc1ccccc1CSCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: JKYXYHZPLBMIBW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.62, ALogP 4.48, HBA 4, HBD 1, PSA 66.48, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(C2CCCC2)CC1
InChIKey: AGVZGHDKEWUKPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.39, ALogP 2.32, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIKey: VJBUONQBMIRWSK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 258.37, ALogP 1.22, HBA 6, HBD 1, PSA 72.11, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCCC2)c2cccnc2c1O
InChIKey: ZRJDLIPVEZBXHD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.29, ALogP 2.44, HBA 5, HBD 1, PSA 79.5, QED 0.69
Compound (SMILES): CCSc1nc(=S)n(CC)c(C)c1C(C)=O
InChIKey: GVEKNZZPPIIJJO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.4, ALogP 3.26, HBA 5, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: ZWILRIIIGUBNDA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 530.37, ALogP 3.45, HBA 8, HBD 0, PSA 99.21, QED 0.39
Compound (SMILES): Cc1ccc2nc(-c3ccc(C)o3)c(Nc3ccc(F)cc3)n2c1
InChIKey: FRTHTQXCQHMNPN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1456.6 nM (pChEMBL 5.840000152587891)
Descriptors: MW 321.36, ALogP 5.09, HBA 4, HBD 1, PSA 42.47, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC
InChIKey: WRIQFXLZESDFIP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.48, ALogP 5.68, HBA 5, HBD 1, PSA 84.49, QED 0.4
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1
InChIKey: TUKAMVCXJFVPBW-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 398.57, ALogP 4.94, HBA 3, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: XMKXRGAYXMSAAW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 217.31, ALogP 3.06, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCO
InChIKey: IYVPCEMKZSCRNM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 347.41, ALogP 2.72, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIKey: BTXAOQBDGPLHIR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.24, ALogP 3.23, HBA 5, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): CC1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1
InChIKey: AAKIMHLJHRBNET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.39, ALogP 2.38, HBA 5, HBD 1, PSA 61.65, QED 0.69
Compound (SMILES): COC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC
InChIKey: ULLCZBQERJRYAJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.44, ALogP 3.15, HBA 8, HBD 1, PSA 88.02, QED 0.61
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1
InChIKey: HBPAPUXYHLPPHY-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 333.3, ALogP 2.64, HBA 6, HBD 2, PSA 92.41, QED 0.72
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccc(F)cc2)CC(=O)N1
InChIKey: PIBTXVLNPZHGRE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.35, ALogP 2.07, HBA 5, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)Nc1cccnc1
InChIKey: CHMDQNZKIQNYDP-CMDGGOBGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.36, ALogP 2.61, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)NCc1nnc(S)n1-c1ccccc1
InChIKey: HISHUOPFSDCURW-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 324.41, ALogP 2.41, HBA 5, HBD 2, PSA 59.81, QED 0.71
Compound (SMILES): C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
InChIKey: MHVJRKBZMUDEEV-APQLOABGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CN(C)CN1CSC(=S)N(CN(C)C)C1
InChIKey: ZFFHIQSKKULCPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.42, ALogP 0.58, HBA 5, HBD 0, PSA 12.96, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1
InChIKey: HJVVJXOJCQJLEC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.33, ALogP 2.56, HBA 7, HBD 2, PSA 124.92, QED 0.49
Compound (SMILES): CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: CDKCFQOBDRTWOI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.51, ALogP 3.91, HBA 4, HBD 1, PSA 79.37, QED 0.71