lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1c(Cl)cccc1Cl
InChIKey: SNUPPZWCNPFBSS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.95, ALogP 3.56, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O)NCc1ccco1
InChIKey: RNTXEMZIWWGPDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.51, ALogP 3.02, HBA 7, HBD 2, PSA 115.34, QED 0.33
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc23)cc1
InChIKey: DHCQWWBJCJBWAP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 533.63, ALogP 6.82, HBA 6, HBD 1, PSA 72.92, QED 0.22
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1cccc(C)c1
InChIKey: JQDHRIAWZMVYHJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.37, ALogP 2.65, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)COC(=O)CNC3=NS(=O)(=O)c4ccccc43)c2C)no1
InChIKey: BKSOUAOREPVYLG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.48, ALogP 1.86, HBA 9, HBD 1, PSA 132.86, QED 0.44
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)c1
InChIKey: YDVYLEKUWJQCEW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.46, ALogP 4.24, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1oc(=O)c(NC(=O)c2ccc(Cl)cc2)cc1C(=O)c1ccccc1
InChIKey: UOJQZNHDARQMHC-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 367.79, ALogP 4.08, HBA 4, HBD 1, PSA 76.38, QED 0.7
Compound (SMILES): N#C/C(=C(/O)COC(=O)c1ccc(O)cc1)c1nc2ccccc2[nH]1
InChIKey: CEIKOGKAEGGWNM-SSZFMOIBSA-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 335.32, ALogP 2.92, HBA 6, HBD 3, PSA 119.23, QED 0.38
Compound (SMILES): N=C(NOS(=O)(=O)c1ccc2ccccc2c1)c1ccncc1
InChIKey: ROTXYLNJLSOPLJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.37, ALogP 2.47, HBA 5, HBD 2, PSA 92.14, QED 0.44
Compound (SMILES): Cc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: YQJIFJXSHROCFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.31, ALogP 4.21, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1
InChIKey: UIWHSHAEOPHGNO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 487.56, ALogP 3.4, HBA 7, HBD 1, PSA 102.49, QED 0.39
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C)sc21
InChIKey: JQZQIAAWEYWFRJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 491.57, ALogP 3.71, HBA 8, HBD 1, PSA 99.4, QED 0.4
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1
InChIKey: RJJOIUHYOFJCSH-HWKANZROSA-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 356.33, ALogP 2.27, HBA 7, HBD 0, PSA 92.04, QED 0.59
Compound (SMILES): CO[C@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21.[Na+]
InChIKey: BITQGIOJQWZUPL-NQQJLSKUSA-M
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.55, ALogP -0.73, HBA 12, HBD 2, PSA 163.33, QED 0.2
Compound (SMILES): Cc1ccc(CNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1
InChIKey: LYAWSJNRHUBFSI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.38, ALogP 2.4, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YJNUNMRCXACDTL-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 451.85, ALogP 2.97, HBA 5, HBD 1, PSA 80.64, QED 0.77
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2[nH]c(N(Cc3ccccc3)Cc3ccccc3)nc21
InChIKey: BAQYLSHBMZLMHZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.4, ALogP 2.16, HBA 5, HBD 2, PSA 86.78, QED 0.57
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCC1
InChIKey: LZWJUZOSDHMKHT-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 457.58, ALogP 4.41, HBA 6, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CCn1ncc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIKey: BCBMNBLBBJRWRQ-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 439.46, ALogP 4.08, HBA 7, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIKey: XISLVINSHCUZAC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.59, ALogP 3.22, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3cccc(Br)c3)[nH]n2)c1
InChIKey: AMXKDIKRDYCVLR-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 345.2, ALogP 4.22, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CSc1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: KZTKYEIHHXCHCS-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P50591
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that potentiate TRAIL-induced apoptosis in PPC-1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1443, AID1447, AID1640]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.37, ALogP 3.93, HBA 4, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CCN1CCN(C(c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1
InChIKey: GQQYPACXCGWKJG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.57, ALogP 4.33, HBA 6, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: SVTDYSXXLJYUTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.26, ALogP 2.5, HBA 3, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC1CC(C)CN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)C1
InChIKey: ZPPPJFXHLVGGCO-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 355.87, ALogP 4.01, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3NC2c2ccccc2O)cc1
InChIKey: BALQQOSBLXPMAJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.39, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)Cc2cccs2)cc1[N+](=O)[O-]
InChIKey: IHRBBUNUSZVIBO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.34, ALogP 2.64, HBA 6, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): CCCNC(=O)c1ccccc1C(=O)NC1(C(=O)NCCC)CCCC1
InChIKey: AKLSRUKFESLXRW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.47, ALogP 2.4, HBA 3, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIKey: ZGPXWZZZLMPRNQ-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen for the probe development effort to identify selective agonists of the Transient Receptor Potential Channels 3 (TRPML3): fluorescence-based cell-based dose response assay for TRPN1 agonists. (Class of assay: confirmatory) [Related pubchem assays: 1682 (Dose Response Counterscreen (TRPN1 agonists, 3X EC50)), 1526 (Confirmation Assay (TRPML3 agonists, 3X %ACT)), 1562 (Dose Response (TRPML3 agonists, 3X EC50)), 1809 (Summary (TRPML3 agonists)), 1525 (Counterscreen Assay (TRPN1 agonists, 3X%ACT)), 1424 (Primary Assay (TRPML3 agonists, 1X%ACT)), 1448 (Counterscreen Assay (TRPN1 agonists, 1X%ACT))]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 281.42, ALogP 3.23, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(CSc3ccc(C)cc3)c12
InChIKey: FGZDCYNLBZQQNL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.54, ALogP 3.59, HBA 7, HBD 2, PSA 117.26, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1SCc1nnc(SCc2ccccc2)n1C
InChIKey: NLOKNXZBJAZFPY-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 380.54, ALogP 5.19, HBA 5, HBD 1, PSA 46.5, QED 0.47
Compound (SMILES): Cc1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1
InChIKey: PSIIUYQKJREXOJ-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 393.49, ALogP 4.43, HBA 3, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): COc1ccc(C(=O)CC(c2ccccc2)C2CCCCC2=O)cc1
InChIKey: AEPJJSIKAPYQBL-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 336.43, ALogP 4.81, HBA 3, HBD 0, PSA 43.37, QED 0.71
Compound (SMILES): O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: IRYBJZCBJVYTBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.4, ALogP 2.73, HBA 8, HBD 0, PSA 125.05, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1
InChIKey: MRDBXIHGMCDHLT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 290.36, ALogP 3.27, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1
InChIKey: VDCOQSRNVIUXPD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 461.57, ALogP 2.56, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): COc1cc(NC(=O)CCCc2c[nH]c3ccccc23)cc(OC)c1
InChIKey: TWOKGEBHKDJCKV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.41, ALogP 4.15, HBA 3, HBD 2, PSA 63.35, QED 0.68
Compound (SMILES): CCC1CCC(c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)CC1
InChIKey: FTEZMEFETSHPOJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.35, ALogP 4.33, HBA 5, HBD 0, PSA 82.06, QED 0.62
Compound (SMILES): COc1cc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)ccc1F
InChIKey: SNNVHLGQLVUTHH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.44, ALogP 4.67, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): Clc1ccc(CSc2nc[nH]n2)cc1
InChIKey: IPYLPWUQKVUWGY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 225.7, ALogP 2.75, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CC1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: NOFDEZRNBGBDDD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.37, ALogP 3.05, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C
InChIKey: NLXKYSMDWSJBRR-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 382.42, ALogP 3.81, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): COc1ccccc1CNC(=O)Cc1ccccc1
InChIKey: XEVZIXUVNPBYNO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 2.55, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCSCCNC(=O)c1cc(-n2cnnc2)ccc1Cl
InChIKey: CUWBSIDUTJIRQN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.81, ALogP 2.4, HBA 5, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NCCc2nc3ccccc3[nH]2)c1
InChIKey: DNGQKSVVWQBBTD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 323.4, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): O=c1cc(C(F)F)oc2c1ccc1ccccc12
InChIKey: KNUJYYIPVGGTID-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 246.21, ALogP 3.88, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): CC(C)c1ccc2[nH]c(O)c(N=NC(S)=NCCc3ccccc3)c2c1
InChIKey: AHVAXYFSGAHXDA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.49, ALogP 5.61, HBA 3, HBD 3, PSA 73.1, QED 0.23
Compound (SMILES): CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIKey: MRPNZZVQCPTYEB-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.32, ALogP 3.25, HBA 5, HBD 0, PSA 43.85, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ANYKFKPTBDXMID-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 1.28, HBA 4, HBD 2, PSA 87.51, QED 0.61
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)COc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: PMCFOFZDBXYARN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): COc1cccc(CN2CCN(Cc3nc(-c4cccs4)oc3C)CC2CCO)c1
InChIKey: AMRRSPNTQQKCEX-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 427.57, ALogP 3.79, HBA 7, HBD 1, PSA 61.97, QED 0.59
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(O)nc2c1
InChIKey: YLZIVGTWDHNNSW-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 456.55, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCN(C)CC4)cc32)c1
InChIKey: NEEGEFCXURMKLZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.62, ALogP 3.68, HBA 5, HBD 0, PSA 78, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIKey: MVMOSZFLDVTONJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.4, ALogP 4.88, HBA 5, HBD 2, PSA 72.09, QED 0.64
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2[nH]cnc2c1
InChIKey: QAGKHMOEEYJERS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.73, ALogP 3.15, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CC(=O)OCC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C(C)(C)C)cc2)C1=O
InChIKey: OLFAPVVHJOMDGV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 18029.14 nM (pChEMBL 4.739999771118164)
Descriptors: MW 408.5, ALogP 3.96, HBA 5, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): CC(C)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: KDPMUOQKEHXSOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.36, ALogP 4.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: BXKKCLOTAHWJKM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.83, ALogP 4.65, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1
InChIKey: DPVHVPOWOSFRRX-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 504.41, ALogP 4.04, HBA 5, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1
InChIKey: NKZFKULZHOEHDW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.4, ALogP 4.61, HBA 7, HBD 0, PSA 88.11, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1
InChIKey: OJUDGFVFTCDZRS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.51, ALogP 4.94, HBA 7, HBD 0, PSA 97.8, QED 0.37
Compound (SMILES): O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)Nc1ccc(Cl)cc1
InChIKey: SQIFOHCGGXHWKA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.86, ALogP 4.79, HBA 4, HBD 1, PSA 71.53, QED 0.67
Compound (SMILES): COc1cc2cc(CN(C(=O)NC3CCCCC3)C3CCCC3)c(O)nc2cc1OC
InChIKey: KPIUEZMSZQGAOC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.55, ALogP 4.74, HBA 5, HBD 2, PSA 83.92, QED 0.7
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(Cl)cc1
InChIKey: XGBUDELNFLLPIY-BVUBDWEXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.82, ALogP 2.62, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: LJRCOVTZAHTXGM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.62, ALogP 3.96, HBA 7, HBD 1, PSA 85.69, QED 0.5
Compound (SMILES): Cc1sc2ccccc2c1CC1=NCCN1
InChIKey: NDNKHWUXXOFHTD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 230.34, ALogP 2.75, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): COC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21
InChIKey: IWYQSBQFNFOYQN-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.35, ALogP 1.25, HBA 6, HBD 0, PSA 88.92, QED 0.47
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCOC1)c1ccccc1
InChIKey: PGYJQJJYBJAZKI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.33, ALogP 2.82, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)c2ccncc12
InChIKey: SHSLAKQAAOBHTA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.27, ALogP 2.74, HBA 4, HBD 0, PSA 59.27, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)cc1
InChIKey: QRHIXGRKPXHXFJ-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 288.31, ALogP 2.53, HBA 6, HBD 2, PSA 122.31, QED 0.89
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)Nc1ccc(OC(F)F)cc1
InChIKey: NYNIGPPZVABNSW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.7, ALogP 6.05, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): CC(=O)N1N=C(c2ccncc2)OC1(Cc1ccccc1)Cc1ccccc1
InChIKey: ALPZHLKDTMZRRD-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 371.44, ALogP 3.8, HBA 4, HBD 0, PSA 54.79, QED 0.69
Compound (SMILES): Cc1nc2scc(-c3ccc(C(C)(C)C)cc3)c2c(=O)n1N
InChIKey: KCDMQOOYDRHPBF-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 313.43, ALogP 3.44, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1
InChIKey: RQYXWIGKXBCAIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21
InChIKey: UWHUTZOCTZJUKC-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 286.28, ALogP 1.61, HBA 5, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): O=C1C(Cl)=C(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: NJVJKEMCJNLWPG-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.3, ALogP 6.38, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccccc1F
InChIKey: FMHAZTZYIXRWNB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.42, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.43
Compound (SMILES): Cc1oc2ccc(OCc3ccc(Br)cc3)cc2c1C(=O)O
InChIKey: NXYCLZDDICDAQU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.19, ALogP 4.78, HBA 3, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)cc1SCCO
InChIKey: AZNXXUDYCUMHOF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.37, ALogP 2.67, HBA 5, HBD 1, PSA 66.61, QED 0.51
Compound (SMILES): COc1ccc(CCN(Cc2nc(O)c3ccccc3n2)C(=O)C2CC2)cc1
InChIKey: TYJCLJOYFNRMFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 1, PSA 75.55, QED 0.68
Compound (SMILES): Cc1ccc(-n2cc(CN3CCCN(C=O)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: GKBQVYRWKXMBBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.48, ALogP 3.65, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc21
InChIKey: KHNHUTMROLADBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.51, ALogP 1.58, HBA 8, HBD 1, PSA 120.08, QED 0.6
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BJOYJQPKUFGPMS-KNLNXMFASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2C)n(C)c2ccccc21.[Cl-]
InChIKey: HBGGXKCNMVJMIB-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.63, ALogP 6.04, HBA 4, HBD 0, PSA 44.34, QED 0.17
Compound (SMILES): CCOc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3ccc(F)cc3)c2n1
InChIKey: SDELODFZJGGHRP-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 393.38, ALogP 2.82, HBA 7, HBD 2, PSA 116.15, QED 0.54
Compound (SMILES): O=S(=O)(NC(=Nc1ccc(F)cc1F)c1ccccc1)c1ccc(Br)cc1
InChIKey: PIDXAZPFUJIFHN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.29, ALogP 4.78, HBA 3, HBD 1, PSA 58.53, QED 0.46
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ncccn1
InChIKey: SLUKJXCZVAKLDK-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 312.16, ALogP 3.19, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIKey: UUICWAIZVJRHLU-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 354.36, ALogP 2.8, HBA 6, HBD 1, PSA 90.54, QED 0.69
Compound (SMILES): Cc1ccccc1OCCCCn1cnc2ccccc21
InChIKey: PUSUWPZWRUXDLX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.37, ALogP 4.2, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1
InChIKey: BTMMETYTWLLSPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.37, ALogP 1.94, HBA 6, HBD 1, PSA 72.7, QED 0.78