lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3
InChIKey: KXRRUIIYESFFED-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 379.51, ALogP 1.82, HBA 7, HBD 0, PSA 64.43, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: OMCWOCIAYPXGFW-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 394.52, ALogP 3.08, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: UCYGVGOOEWLNOX-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 427.48, ALogP 2.38, HBA 6, HBD 1, PSA 80.34, QED 0.71
Compound (SMILES): COc1cc(CNCc2ccccc2Cl)ccc1OCC(=O)NC1CCCCC1
InChIKey: ZWLMFWRHCAPDOF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.95, ALogP 4.47, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): CCOP(=S)(OCC)Oc1cc(C)oc(=O)c1Cl
InChIKey: AOJSNRHUFWTPQF-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 312.71, ALogP 3.28, HBA 6, HBD 0, PSA 57.9, QED 0.75
Compound (SMILES): CC(C)c1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: XCGOSRWLVFOHDS-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 380.46, ALogP 4.38, HBA 4, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): COc1cc(C2NC(S)=NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)O
InChIKey: DFZNAXDDLAEYDI-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 446.91, ALogP 3.74, HBA 6, HBD 3, PSA 97.22, QED 0.56
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl
InChIKey: SEFADEGDCYCEGC-YRNVUSSQSA-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 275.69, ALogP 2.67, HBA 4, HBD 0, PSA 47.89, QED 0.48
Compound (SMILES): C=CCNC(S)=NNc1nc(O)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: YTNXVMMZTAOGSY-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 365.48, ALogP 2.64, HBA 7, HBD 4, PSA 91.66, QED 0.22
Compound (SMILES): CN(C)C(=O)NC(O)C(Cl)Cl
InChIKey: YATSNJLSINKZLL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 201.05, ALogP 0.38, HBA 2, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): CC(NC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O)c1ccccc1
InChIKey: WHMBOJNJDINXGR-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 383.45, ALogP 3.94, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)NNc2ncnc3c2cnn3C)c1
InChIKey: PVOVJQHJYLRMDB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.31, ALogP 1.43, HBA 6, HBD 2, PSA 84.73, QED 0.71
Compound (SMILES): O=C(Nc1cccc(/C=C/c2ccccn2)c1)c1cc(Cl)ccn1
InChIKey: QGUCZDDYWOJMLD-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.79, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): N#Cc1ccccc1CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: NOQMIQYVHBXFTI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 394.55, ALogP 4.02, HBA 7, HBD 0, PSA 68.94, QED 0.71
Compound (SMILES): O=C(NCCC(=O)N1CCc2ccccc21)c1ccco1
InChIKey: PDGYXAMOHAEBII-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.31, ALogP 1.99, HBA 3, HBD 1, PSA 62.55, QED 0.93
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1
InChIKey: YRFHFTBLQARMCG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.27, ALogP 3.34, HBA 3, HBD 1, PSA 58.89, QED 0.54
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1N1CCC(C)CC1
InChIKey: DXEUTISKCHHBOU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7478 nM (pChEMBL 5.130000114440918)
Descriptors: MW 338.45, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N(Cc2nc(O)c3ccccc3n2)C2CCCC2)cc1
InChIKey: WEBRDONGHWELDK-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 361.45, ALogP 4.23, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1C(=O)OC1CCOC1=O)c1ccco1
InChIKey: RQSANBQKXUOBGS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.28, ALogP 2, HBA 6, HBD 1, PSA 94.84, QED 0.87
Compound (SMILES): C#CCN1C(=O)C(O)(CC(=O)c2cc(OC)ccc2OC)c2ccccc21
InChIKey: JZCNRYLYFYXPFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.39, ALogP 2.14, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccco2)cc1
InChIKey: JUZZNNFBSVVHNE-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 260.25, ALogP 2.33, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): Sc1ccc2ccccc2n1
InChIKey: KXZSVYHFYHTNBI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 161.23, ALogP 2.52, HBA 2, HBD 1, PSA 12.89, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O
InChIKey: OMZGXILDEBYINK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.32, ALogP 1.18, HBA 4, HBD 1, PSA 83.91, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIKey: OQAMFPKZLHCXSD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 1.85, HBA 3, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): Cc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1
InChIKey: REJVHXYMOQINDA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 3.58, HBA 4, HBD 1, PSA 55.17, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccn2C)cc1C
InChIKey: NZLZRMLDPROQSW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.34, ALogP 2.96, HBA 2, HBD 2, PSA 46.06, QED 0.87
Compound (SMILES): O=C(C1CCC(=O)N1Cc1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIKey: AMFHCDSDIZQYEU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 362.4, ALogP 1.68, HBA 4, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): C=CCCOc1ccccc1C(N)=O
InChIKey: DJSQREBRXVWWSD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 191.23, ALogP 1.74, HBA 2, HBD 1, PSA 52.32, QED 0.57
Compound (SMILES): CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2)c1ccccc1
InChIKey: DOJDGCRHEKLNGZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 375.49, ALogP 3.2, HBA 5, HBD 1, PSA 81.06, QED 0.89
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)c1cccc(OC(F)F)c1
InChIKey: AXBLSTSHYSCCBB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.29, ALogP 1.68, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): CC1CCN(c2nc(O)c(C#N)c(-c3ccccc3)n2)CC1
InChIKey: CVHXUJXFNBZJLC-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 294.36, ALogP 2.96, HBA 5, HBD 1, PSA 73.04, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: PYQIFAWPYHAVSV-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 375.4, ALogP 2.3, HBA 6, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1N=C(S)NCCOC
InChIKey: FGHVFWMBEXIVFJ-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 407.49, ALogP 3.48, HBA 6, HBD 3, PSA 94.32, QED 0.24
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(c2ccccn2)CC1
InChIKey: POTGWQKPVYLPKS-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 307.35, ALogP 2.79, HBA 4, HBD 0, PSA 49.58, QED 0.73
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2ccccc2Cl)n1
InChIKey: QONSHDZKTISOTF-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 357.8, ALogP 3.97, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: FYVREVGMPQTGQB-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 459.91, ALogP 4.92, HBA 5, HBD 2, PSA 118.41, QED 0.4
Compound (SMILES): CC(NC(=O)CSC1=NCCS1)c1ccccc1
InChIKey: QNCSCCSQZOUHHT-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 280.42, ALogP 2.7, HBA 4, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)OCC(=O)N1CCOCC1
InChIKey: UXOHMHVCCQTEJU-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 298.73, ALogP 0.94, HBA 5, HBD 1, PSA 81.86, QED 0.66
Compound (SMILES): CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: XZHDXSCYMYRUDM-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 454.58, ALogP 0.97, HBA 9, HBD 0, PSA 85.37, QED 0.68
Compound (SMILES): CCc1ccccc1N(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccco1
InChIKey: KUKJARSEKNUEKG-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 492.58, ALogP 4.69, HBA 6, HBD 2, PSA 117.68, QED 0.42
Compound (SMILES): CCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: AFVPBGWCWGKXHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.52, ALogP 1.31, HBA 9, HBD 1, PSA 90.92, QED 0.6
Compound (SMILES): CCN1CCN(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)CC1
InChIKey: JYONPSXAHGGENV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.63, ALogP 2.04, HBA 8, HBD 1, PSA 88.29, QED 0.51
Compound (SMILES): COc1ccc(Nc2c(-c3ccco3)nc3ccc(C)cn23)cc1
InChIKey: AGHXRWAULYXZHV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.36, ALogP 4.65, HBA 5, HBD 1, PSA 51.7, QED 0.59
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccccc3)C2)c(O)c1
InChIKey: CRMIOFQKULWUAD-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 372.42, ALogP 4.39, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1
InChIKey: PWCFNUZOIARLEH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.56, ALogP 2.65, HBA 8, HBD 1, PSA 106.1, QED 0.48
Compound (SMILES): CN1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)CC1
InChIKey: WVSVFVJFBVZAKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.32, ALogP 2.31, HBA 5, HBD 0, PSA 45.15, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)cc1
InChIKey: CEQVFOSJISSDJR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.84, ALogP 2.84, HBA 5, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1
InChIKey: PIYHHAPKXDGBDE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 406.48, ALogP 2.95, HBA 5, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): O=C(NCCCn1ncc2ccccc21)c1cc(COc2c(F)cccc2F)on1
InChIKey: KTRJNUFKTZZECJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.4, ALogP 3.7, HBA 6, HBD 1, PSA 82.18, QED 0.45
Compound (SMILES): CC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: NWAXOISEKMMJRR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.39, ALogP 3.75, HBA 5, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): c1ccc(Oc2ccc(-c3ccnc4nc(N5CCN(c6ccccc6)CC5)nn34)cc2)cc1
InChIKey: VIQRLINVXXCPEH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.53, ALogP 4.91, HBA 7, HBD 0, PSA 58.79, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1C(=O)CC(C)S(=O)(=O)c2ccccc21
InChIKey: MUTUWODRJJAIHY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 422.89, ALogP 2.89, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CC(C)CCNC(=O)NC(=O)COC(=O)CNC(=O)C1CCCCC1
InChIKey: XEVWGMDIKQIVKN-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 355.44, ALogP 1.1, HBA 5, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): O=C(CCl)N(c1ccccc1)C1CCCCC1
InChIKey: WDAVIQBJLVXQGA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.76, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)c2ccccc2F)s1
InChIKey: SFXLYEQFXDAQHA-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 374.48, ALogP 4.29, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1cccc(CN2CC(C(=O)N[C@H]3CC[C@H](O)CC3)CCC2=O)c1
InChIKey: WAJLAMPOOCNFSE-ATBAIXNZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.45, ALogP 1.85, HBA 4, HBD 2, PSA 78.87, QED 0.84
Compound (SMILES): Nc1nn2c(-c3ccccc3)cc(O)nc2c1N=Nc1ccc(O)cc1
InChIKey: NLSRKKJKTCDJPW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.35, ALogP 3.81, HBA 8, HBD 3, PSA 121.39, QED 0.49
Compound (SMILES): COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1
InChIKey: TYNJPKWWVKKUQA-ISFDWQSPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.45, ALogP 3.75, HBA 7, HBD 1, PSA 96.18, QED 0.65
Compound (SMILES): CC1Cc2nc(SCC(=O)N3CCOCC3)n(-c3ccccc3)c(=O)c2S1
InChIKey: BAEHYNJHKQIOBV-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 403.53, ALogP 2.22, HBA 7, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(NC(=O)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIKey: RYWQMHGZCLKYJN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.53, ALogP 3.34, HBA 5, HBD 2, PSA 87.51, QED 0.57
Compound (SMILES): Cc1ccc2cc(CN(C)C(=O)C3CCCO3)c(O)nc2c1
InChIKey: RTQMSUNKXGJFGR-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 300.36, ALogP 2.39, HBA 4, HBD 1, PSA 62.66, QED 0.95
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: YHJYWLFBXPHXIW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.43, ALogP 2.28, HBA 8, HBD 2, PSA 123.46, QED 0.33
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2O)CC1)NC1CC1
InChIKey: HDRKLLZZTGGXBO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.42, ALogP 2.66, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): COCCSc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1
InChIKey: RAMKXBDNCQKOJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.48, ALogP 1.69, HBA 8, HBD 1, PSA 98.25, QED 0.43
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N(C)Cc3cc(C)[nH]n3)c(C)c2c1
InChIKey: CALOQYWXRTYYMK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.8, ALogP 4.01, HBA 3, HBD 1, PSA 62.13, QED 0.79
Compound (SMILES): COc1cc(NC(=O)Cn2ccsc2=N)c(C)cc1[N+](=O)[O-].Cl
InChIKey: QSVODUNZGVLFLZ-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 322.35, ALogP 1.89, HBA 7, HBD 2, PSA 110.25, QED 0.65
Compound (SMILES): Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2)n1
InChIKey: MKKFBMMVSZMAGN-CMDGGOBGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 270.36, ALogP 3.58, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): COc1ccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1OC
InChIKey: YMTLZDIQSYWFLZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.48, ALogP 4.05, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: YAIXXHUEXWSIFT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.43, ALogP 2.18, HBA 5, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): O=C(COc1cc(O)c2c(=O)c3ccccc3oc2c1)OCc1ccccc1
InChIKey: JJQXIGGGPVIKQS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 376.36, ALogP 3.77, HBA 6, HBD 1, PSA 85.97, QED 0.42
Compound (SMILES): COc1cccc(N2CCN(CC(=O)NC(C)c3ccccc3)CC2)c1
InChIKey: PGSQYQQAINORNZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2018 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.47, ALogP 2.69, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1
InChIKey: HQGLOCBEIOZESH-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 265.7, ALogP 1.91, HBA 6, HBD 3, PSA 96.95, QED 0.78
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CCCCC3C(=O)O)CC2)cc1
InChIKey: KYFPEIQDXBUNJO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.55, ALogP 3.79, HBA 4, HBD 2, PSA 89.95, QED 0.73
Compound (SMILES): CCCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: OSMKYMBZFFSJEL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.56, ALogP 2.86, HBA 6, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): Cc1ccc(SCC2CNc3nc4ccccc4c(=O)n32)c(C)c1
InChIKey: WHOQTMNIFALQPQ-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 337.45, ALogP 3.77, HBA 5, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCCCOc1ccc(C(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1
InChIKey: SGMOVTNFIHXFGC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.45, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): O=C(C1CCCO1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: JATHLQCUGBVCLG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.4, ALogP 0.7, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIKey: IXRJMJJIIIJPOS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.52, ALogP 2.57, HBA 9, HBD 0, PSA 95.99, QED 0.6
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: KXUGDUAPTKXDCG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.4, ALogP 4.19, HBA 4, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCOCC1
InChIKey: HXTFIGICUCNFCV-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 292.12, ALogP 0.41, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(Cl)cc3)N3CCC[C@@]23C1=O
InChIKey: JAPCIFVEYSPQOJ-LEDOBFOHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.92, ALogP 4.29, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): O=C1OCC2=C1C(c1ccccc1)CC(=O)N2c1cccc(F)c1
InChIKey: BKVTYQKEXWXOPB-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 323.32, ALogP 3.16, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccccc1-n1nc(C(=O)NCc2ccco2)c2ccccc2c1=O
InChIKey: BFAMULUPCYNQRW-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 = 5967.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 375.38, ALogP 2.92, HBA 6, HBD 1, PSA 86.36, QED 0.58
Compound (SMILES): CNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIKey: IQSUMGYMCFDAJM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.25, ALogP 3.68, HBA 3, HBD 1, PSA 48.71, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccccc3Cl)c(OC)c2)c(OC)c1
InChIKey: QRKFQIMKPJJHCN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.92, ALogP 4.74, HBA 7, HBD 1, PSA 92.32, QED 0.41
Compound (SMILES): CC1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1
InChIKey: UHHMWAVMMVHBCZ-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 354.43, ALogP 1.44, HBA 5, HBD 0, PSA 76.15, QED 0.82
Compound (SMILES): O=C(c1cc(COc2cccc3cnccc23)on1)N1CCC(c2ccccc2Cl)C1
InChIKey: KBCZVHFXKUDZGE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.9, ALogP 5.08, HBA 5, HBD 0, PSA 68.46, QED 0.44
Compound (SMILES): O=C1CN(C(=O)CCN2CCOCC2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIKey: KZDUDTWHGKPKHA-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 458.36, ALogP 3.04, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3cccnc23)cc1[N+](=O)[O-]
InChIKey: ANWDYFXKENUGIE-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 324.29, ALogP 3.37, HBA 6, HBD 0, PSA 91.56, QED 0.32