lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1n[nH]c2c1C1(CCN(C(=O)c3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: AVIZKEGCCZLYLD-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.42, ALogP 2.23, HBA 5, HBD 2, PSA 108.03, QED 0.85
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc2cccnc12
InChIKey: DDEIIBZLLMAAFU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.41, ALogP 3.62, HBA 3, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c1
InChIKey: MEKYOMCUUHXILY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.6, ALogP 3.42, HBA 7, HBD 2, PSA 155.79, QED 0.32
Compound (SMILES): Cc1[nH]cnc1CSCCN.Cl
InChIKey: HPOWDPHMQMGGNW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 171.27, ALogP 0.91, HBA 3, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): N#Cc1ccccc1NC(=O)CNc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DABGHGJLVZKYCJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.73, ALogP 4.28, HBA 3, HBD 2, PSA 64.92, QED 0.86
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCC4CCOCC4)cc3o2)cc1OC
InChIKey: JBQPEILXLAJHGV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.47, ALogP 3.59, HBA 6, HBD 1, PSA 82.82, QED 0.64
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)c1OC
InChIKey: XXLXXHJBDMFJDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.47, ALogP 3.46, HBA 4, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: BBMYPEDCFVGUFL-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 380.36, ALogP 3.17, HBA 7, HBD 1, PSA 99.89, QED 0.68
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1
InChIKey: BAGLALBCMURTDN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.51, ALogP 3.4, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CN1CCN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)CC1
InChIKey: AQGMMFFGUIFSRV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.57, ALogP 2.09, HBA 5, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): Cc1ccc(CSCCNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1
InChIKey: YGFTXFSJLDDVAL-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 392.55, ALogP 2.81, HBA 4, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): COc1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)c(F)c1
InChIKey: KJMFEKZUTNZVJC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.36, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O
InChIKey: FWPHQRYPGHHBFK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.37, ALogP 2.49, HBA 4, HBD 1, PSA 71.93, QED 0.56
Compound (SMILES): COc1ccc(CNCC(O)COCc2cccs2)cc1
InChIKey: OBYHDHLWLMIRCE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.42, ALogP 2.42, HBA 5, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): Cc1cc(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)n1C
InChIKey: CGTDDYXUVBVFOV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.42, ALogP 2.44, HBA 6, HBD 0, PSA 85.68, QED 0.42
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: BMLQXRGPEJCNPG-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 500.62, ALogP 1.54, HBA 7, HBD 1, PSA 91.42, QED 0.64
Compound (SMILES): CCCCCCCCCCCCC(=O)CCCCC(=O)O
InChIKey: QZLYZQUYIQGGOQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.47, ALogP 5.51, HBA 2, HBD 1, PSA 54.37, QED 0.38
Compound (SMILES): CC1(C)NC(=O)N(CC(O)COc2ccc(-c3ccc(C#N)cc3)cc2)C1=O
InChIKey: WFQWWHMRNUXVGT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.42, ALogP 2.3, HBA 5, HBD 2, PSA 102.66, QED 0.75
Compound (SMILES): CCn1cc(C(=O)NC2CC3CCC2C3)c(=O)c2ccc(C)nc21
InChIKey: OPBKYMMNHHTNEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.41, ALogP 2.64, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): CC(C)(C)NCCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: JDQCEJQATMFKLF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.87, ALogP 4.79, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COC(=O)C(C)NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: IIECMOSBWZNVMW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 391.42, ALogP 0.58, HBA 6, HBD 2, PSA 114.04, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(Cc3nnc(-c4ccccc4)o3)C(=O)SC2)cc1
InChIKey: PZNRGPNAYAIDGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.46, ALogP 3.77, HBA 7, HBD 1, PSA 100.69, QED 0.69
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)cs2)cc1
InChIKey: KGCSBRVODYLKQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.51, ALogP 3.54, HBA 6, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccn2)n2nc(SCc3ccccc3)nc2N1
InChIKey: NOAXWDJEDYWNLM-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 378.46, ALogP 2.74, HBA 7, HBD 2, PSA 98.72, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)cc1SCc1ccco1
InChIKey: KYQJEYTYTYXDKO-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 320.37, ALogP 3.32, HBA 6, HBD 0, PSA 68.75, QED 0.48
Compound (SMILES): O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccc(F)cc1
InChIKey: CBXSUSDOVAZMAR-MDWZMJQESA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 302.33, ALogP 2.98, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C(C)Oc3ccc(OC)cc3)ccc21
InChIKey: SZARPCVOYDXJTE-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 388.47, ALogP 5.23, HBA 4, HBD 1, PSA 52.49, QED 0.49
Compound (SMILES): Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)c(Cl)c1)N2
InChIKey: MFPXQSHETAFTKO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.21, ALogP 3.91, HBA 6, HBD 2, PSA 81.9, QED 0.73
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CKCGCELKLYPRNW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.49, ALogP 2.96, HBA 4, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1
InChIKey: YYMGFBJBNRLEOT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.46, ALogP 4.23, HBA 5, HBD 0, PSA 43.18, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NN)cc1
InChIKey: REKQLYUAUXYJSZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 166.18, ALogP 0.3, HBA 3, HBD 2, PSA 64.35, QED 0.38
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1Br
InChIKey: SOBQMAPZTVNYBB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.12, ALogP 2.97, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)NC(O)C(Cl)(Cl)Cl)cc1
InChIKey: ZRESQQPBIQLACV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.55, ALogP 2.41, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CNC(=O)c1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIKey: MPFLEYOJNIJSQS-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 378.27, ALogP 3.29, HBA 3, HBD 1, PSA 51.1, QED 0.83
Compound (SMILES): CC1CCC(NC(=O)CC2Oc3ccccc3NC2=O)CC1
InChIKey: HTSWESRMKUPRRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.37, ALogP 2.47, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2sccc2C#N)s1
InChIKey: HXGOUNLWPDIFIF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.54, ALogP 4.56, HBA 8, HBD 2, PSA 90.7, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)CCSCCC(=O)NCc2ccc(C)cc2)cc1
InChIKey: WPGFNIQWNNJOJY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.55, ALogP 3.75, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=c1oc2ccc([N+](=O)[O-])cc2c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: MKYDTRUPKGXEKA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.25, ALogP 1.45, HBA 8, HBD 0, PSA 128.96, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1
InChIKey: INJJAXLTRFIHLC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.9, ALogP 4.46, HBA 4, HBD 1, PSA 65.79, QED 0.67
Compound (SMILES): CCC(C)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1
InChIKey: YSRCFANKRLGEPS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.25, ALogP 2.96, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccco1
InChIKey: QYRSIDQGBBKFJU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.53, ALogP 3.17, HBA 7, HBD 1, PSA 101.47, QED 0.54
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1ccc(F)cc1
InChIKey: BPADHENKYUIXMA-BOPFTXTBSA-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 352.41, ALogP 4.51, HBA 4, HBD 0, PSA 45.49, QED 0.59
Compound (SMILES): O=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: NUOAYSAMXPLAEK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 4.86, HBA 4, HBD 0, PSA 45.67, QED 0.6
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1
InChIKey: LXDXKFNZVSTMIS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.42, ALogP 0.81, HBA 8, HBD 2, PSA 151.19, QED 0.57
Compound (SMILES): CCCN1Cc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2C1=O
InChIKey: MYAPBPMHUFNXOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 31840 nM (pChEMBL 4.5)
Descriptors: MW 352.39, ALogP 2.71, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): Cc1nccc(-c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIKey: MNWFULODXZMRLB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.85, ALogP 3.99, HBA 6, HBD 0, PSA 103.06, QED 0.47
Compound (SMILES): CP(=O)(Nc1ccc2c(c1)OCCO2)Oc1ccccc1
InChIKey: HFMXIJIQKSPMHT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.27, ALogP 3.77, HBA 4, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: KQSXOMOXZXIWTM-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 329.38, ALogP 5.05, HBA 3, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)NCc3ccccc3)oc2c1C
InChIKey: QDTKJXCAIUVRNK-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 307.35, ALogP 3.34, HBA 3, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1)NC1CCCC1
InChIKey: CQPADDLIALUOBP-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 445.57, ALogP 2.68, HBA 7, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCC4CCCO4)C3)sc2c1
InChIKey: GKZXSAISVVNISS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.52, ALogP 3.21, HBA 6, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): CC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O
InChIKey: WMVWTQCZPYSQPL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.26, ALogP 0.23, HBA 5, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccccc2C(=O)O)n1
InChIKey: VPYRBGYTRXAJLJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.37, ALogP 3.56, HBA 4, HBD 1, PSA 73.98, QED 0.87
Compound (SMILES): Cc1nnc2c(N3CCN(C(=O)c4ccco4)CC3)nc3ccccc3n12
InChIKey: RWEWGSLYXJUYCX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.39, ALogP 2.14, HBA 7, HBD 0, PSA 79.77, QED 0.54
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: CHWNQKIZEDLWAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.5, ALogP 3.44, HBA 5, HBD 0, PSA 52.39, QED 0.82
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)c2oc3ccccc3c2n1
InChIKey: GEMVLPCVMUOIDP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 309.76, ALogP 5.08, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): CC(C)CC(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIKey: BHDVUZDXJPNSGW-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 477.66, ALogP 3.39, HBA 7, HBD 3, PSA 131.41, QED 0.51
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2Nc2ccccc2)n1
InChIKey: UDUZSGBDEHXQHL-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 279.35, ALogP 3.33, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(NP(=O)(N1CCCC1)N1CCCC1)C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1
InChIKey: GPKRGIXAIFEXLO-DYTRJAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 515.55, ALogP 3.77, HBA 6, HBD 1, PSA 108.26, QED 0.33
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: XLDDZEQCTOUHGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.49, ALogP 4.23, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCc1cccnc1
InChIKey: DDXLDBZMGVGXMZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 364.4, ALogP 2.76, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: CKQKMOZJHLVZCX-BQYQJAHWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.33, ALogP 2.78, HBA 3, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)CC(C)O1
InChIKey: KYFIKTBEIFAWKT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.01, ALogP 1.94, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: SJAODNWOLMTPGC-XNTDXEJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.48, ALogP 3.3, HBA 7, HBD 3, PSA 120.08, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NN)c(C)o1
InChIKey: SQBKLMAOOHWVLN-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 154.17, ALogP 0.5, HBA 3, HBD 2, PSA 68.26, QED 0.35
Compound (SMILES): CCCCNC1=NN=C(c2ccc(C)c(C)c2)CS1
InChIKey: RSCOMAGDKYXTQS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.42, ALogP 3.5, HBA 4, HBD 1, PSA 36.75, QED 0.85
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(F)cc4s1)(C3)C2
InChIKey: RZNVIBLQOKLOLB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.48, ALogP 3.85, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccco2)c1C(=O)NCc1ccco1
InChIKey: JIABFYTVMURUGS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.51, ALogP 5.02, HBA 7, HBD 1, PSA 109.13, QED 0.29
Compound (SMILES): COc1ccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)cc1
InChIKey: YOCIRYFPOPFRJV-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.4, ALogP 3.23, HBA 7, HBD 0, PSA 62.58, QED 0.67
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OAVFJWOIQUYCNS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.59, ALogP 3.16, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CNC(C)c1ccccc1OC
InChIKey: LWPNHGGRDLHUHE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.86, ALogP 3.95, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCCC1)Cc1ccccc1
InChIKey: UDTFBQDVIWPZMP-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 296.39, ALogP 1.07, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1
InChIKey: QXUUTORAMMPEJC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.4, ALogP 2.09, HBA 9, HBD 1, PSA 107.96, QED 0.64
Compound (SMILES): CN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCO5)nc23)CC1
InChIKey: JKZHOWWEERFJKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.39, ALogP 2.53, HBA 7, HBD 0, PSA 72.2, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccc(C)cc4)c23)c1
InChIKey: HMZZFOVSCIUKIC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.45, ALogP 5.42, HBA 5, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1cccs1)N1CCCC1
InChIKey: CEDIYTIOUMEPLN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 336.44, ALogP 2.78, HBA 4, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CC1CCC2(CC1)N=C(N)Nc1nc3ccccc3n12
InChIKey: ATXNTSXBRZTOIE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 94376 nM (pChEMBL 4.03000020980835)
Descriptors: MW 269.35, ALogP 2.64, HBA 5, HBD 2, PSA 68.23, QED 0.77
Compound (SMILES): COc1ccc(Nc2nnc(SC(C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)s2)cc1
InChIKey: XQNYIGJZFHATKW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 513.04, ALogP 6.42, HBA 8, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3n(CC(=O)c3cccs3)c2nc1=O
InChIKey: JEPXJOAPNYQAAZ-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 382.4, ALogP 2.01, HBA 8, HBD 1, PSA 106.56, QED 0.51
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: CBOKKGOQVGRUGH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.61, ALogP 3.73, HBA 9, HBD 1, PSA 75.36, QED 0.43
Compound (SMILES): CCn1c(SCC(=O)N2CCOCC2)nc2oc3c(Cl)cc(Cl)cc3c(=O)c2c1=O
InChIKey: GQYOOSLNAUYOPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.33, ALogP 2.78, HBA 8, HBD 0, PSA 94.64, QED 0.33
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1
InChIKey: YPURQYDNHNSNTD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 347.44, ALogP 2.51, HBA 4, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): CC(C)n1c(=O)c2c(=O)cc(O)oc2c2ccccc21
InChIKey: PYVZWZCDFVVDRH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.27, ALogP 2.39, HBA 5, HBD 1, PSA 72.44, QED 0.69
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(OC)c(OC)c2)S3)CC1
InChIKey: MALLHURRTJCPBM-LFVJCYFKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.63, ALogP 3.16, HBA 7, HBD 2, PSA 83.14, QED 0.54
Compound (SMILES): COc1ccc([S+]([O-])Cc2ccc(C(=O)NCc3cccc(OC)c3)o2)cc1
InChIKey: CLVXZYHFFRZMJR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.47, ALogP 3.53, HBA 5, HBD 1, PSA 83.76, QED 0.59
Compound (SMILES): COc1cccc(-c2nc(Oc3cc(C)cc(C)c3)c3ccccc3n2)c1O
InChIKey: HMBWWYPOLRCVNJ-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 372.42, ALogP 5.42, HBA 5, HBD 1, PSA 64.47, QED 0.52
Compound (SMILES): COc1ccccc1C(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1.Cl
InChIKey: QNVBHFXJPFYJPB-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 403.52, ALogP 4.05, HBA 4, HBD 1, PSA 41.93, QED 0.65
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: ASNMJNULVVLXHD-JXAWBTAJSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 523.63, ALogP 3.14, HBA 7, HBD 1, PSA 103.86, QED 0.56
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCC(=O)NC3CCCCCC3)c(=O)c2cc1OCC
InChIKey: ALKJMNZKIRQRFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 3.5, HBA 6, HBD 2, PSA 102.42, QED 0.43