lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(C(S)=Nc2ccccc2)N(c2ccccc2)C1
InChIKey: RMMJZJDYJLDOHX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.43, ALogP 3.98, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): CCCN(C(=O)Cn1ncc2c3ccccc3nc-2c1O)c1ccccc1C
InChIKey: NLSPGCGNEGFUKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.44, ALogP 3.99, HBA 5, HBD 1, PSA 71.25, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)CC1
InChIKey: OUWJOVWLFBHTDR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.49, ALogP 4.24, HBA 4, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)o1
InChIKey: IPXOJGQVTVARFY-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 319.7, ALogP 3, HBA 6, HBD 1, PSA 90.39, QED 0.78
Compound (SMILES): Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1
InChIKey: MVWLXGJGZRGUSF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.51, ALogP 2.73, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): CN(C)CC1CSCCC1(O)c1cccc(Cl)c1.Cl
InChIKey: IIDKXKJUBFEXMB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.84, ALogP 2.84, HBA 3, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(C)c1
InChIKey: NZAPQTVNUDGFHX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.58, ALogP 4.94, HBA 5, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1
InChIKey: LDHBKHWXHHYRKV-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 379.45, ALogP 3.23, HBA 6, HBD 2, PSA 96.87, QED 0.64
Compound (SMILES): CCN(CC)CC(=O)NN=C(c1ccccc1)c1ccccc1
InChIKey: MLEFKABRWRSMLS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.41, ALogP 2.9, HBA 3, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCCCC2)cc1F
InChIKey: HAPNYEJOHVACLF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: ICHOAHORALQEBF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.79, ALogP 1.96, HBA 8, HBD 1, PSA 120.54, QED 0.46
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)N1CCc2ccccc21
InChIKey: GTFAHLYRXDRZNI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.38, ALogP 2.26, HBA 5, HBD 0, PSA 63.39, QED 0.74
Compound (SMILES): CCOC(=O)NC(=O)C(=CNNc1ncc(C(F)(F)F)cc1Cl)C(=O)NC(=O)OCC
InChIKey: WUPJPGAAHPZSHY-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 467.79, ALogP 2.1, HBA 9, HBD 4, PSA 147.75, QED 0.2
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(-c3nnc(S)n3Cc3ccccc3)c2)cc1
InChIKey: XAGLSSINMYMHKI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.56, ALogP 4.09, HBA 7, HBD 2, PSA 86.11, QED 0.41
Compound (SMILES): Cc1csc(OCc2ccc(C#N)cc2)n1
InChIKey: DQWWIHMMPZBWFR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.29, ALogP 2.9, HBA 4, HBD 0, PSA 45.91, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)OCc1cccnc1Sc1ccc(Cl)cc1
InChIKey: KZNAUUKYSHEGFZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 384.89, ALogP 5.94, HBA 4, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: UCGHCIACZNTFAW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.29, ALogP 3.79, HBA 5, HBD 0, PSA 61.29, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: UIKDDODRJJDDNG-WQRHYEAKSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.39, ALogP 3.69, HBA 4, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1
InChIKey: KZCMKBCAOCJQSD-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 341.37, ALogP 2.83, HBA 6, HBD 1, PSA 86.92, QED 0.52
Compound (SMILES): CCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCC3)cc21
InChIKey: CLTRHPZGVHXSHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.46, ALogP 4.41, HBA 4, HBD 1, PSA 62.54, QED 0.73
Compound (SMILES): c1ccc2c(C3=NN=C(NC4CC4)SC3)c[nH]c2c1
InChIKey: NCXZQRZRYZFANR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.36, ALogP 2.73, HBA 4, HBD 2, PSA 52.54, QED 0.88
Compound (SMILES): CCS(=O)(=O)CCSC(=N)N.Cl
InChIKey: UFPCGKPTDJXFFQ-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 196.3, ALogP 0.05, HBA 4, HBD 2, PSA 84.01, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2N=C(S)N(C)C)cc1
InChIKey: OZEHGTJVTJEUSN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.44, ALogP 2.98, HBA 4, HBD 1, PSA 50.49, QED 0.44
Compound (SMILES): CCn1c(O)nc(CS(=O)(=O)c2ccccc2)c1C
InChIKey: JNXYPFNPFQXNEZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 1227.3 nM (pChEMBL 5.909999847412109)
Descriptors: MW 280.35, ALogP 1.89, HBA 5, HBD 1, PSA 72.19, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCOCC2)c1
InChIKey: ZBVHWIXRHUADOL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.33, ALogP 1.66, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cl.O=C(CN1CCCCCC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: GFFODPBTXFODPH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 4.29, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: FVGVVAGENGZCEE-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 427.44, ALogP 3.03, HBA 6, HBD 3, PSA 138.64, QED 0.39
Compound (SMILES): O=C(NCCCCl)C1CC(=O)N(CCc2ccc(F)cc2)C1
InChIKey: KGUHWTZKDPZIIO-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 326.8, ALogP 1.96, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: VDOVRAAWZVZWPS-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 404.43, ALogP 4.76, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=C(CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1)C(F)(F)F
InChIKey: VGSSUGVTWKIAMW-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 439.36, ALogP 4.7, HBA 7, HBD 1, PSA 75.97, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(N)=O)cc1[N+](=O)[O-]
InChIKey: PSMNJSPFIFYKLS-NTEUORMPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.37, ALogP 2.85, HBA 7, HBD 1, PSA 137.07, QED 0.3
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2oc3ccccc3n2c1Cl
InChIKey: BFZRDCVWXLPSIZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.69, ALogP 2.91, HBA 6, HBD 0, PSA 70.15, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)c1ccccc1-2
InChIKey: WBMDTXOTAYQUJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.38, ALogP 4.45, HBA 4, HBD 0, PSA 56.26, QED 0.52
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc2ccccc12)c1cccs1
InChIKey: AMVHMRXNYXBAJD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 482.56, ALogP 5.15, HBA 5, HBD 2, PSA 88.26, QED 0.24
Compound (SMILES): COc1cc(/C(C#N)=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: SCEGECHAONJIFZ-MDWZMJQESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.31, ALogP 3.68, HBA 5, HBD 0, PSA 85.39, QED 0.36
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1
InChIKey: FPSXQJFJTUIPLT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.6, ALogP 3.41, HBA 6, HBD 0, PSA 83.47, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccn2)c(N)c1N=O
InChIKey: JOLLFDPWPMEVAV-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 203.21, ALogP 1.56, HBA 6, HBD 1, PSA 86.16, QED 0.75
Compound (SMILES): COC(=O)c1cn(NC(=O)CCC2CCCC2)c(=O)c2ccccc12
InChIKey: NRQUSSPHVLYWNP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 2.83, HBA 5, HBD 1, PSA 77.4, QED 0.85
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OC(=O)c1ccco1
InChIKey: PVELTAHFISDMMS-PTNGSMBKSA-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 385.38, ALogP 4.45, HBA 6, HBD 1, PSA 101.14, QED 0.31
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: MVWLQVMRKAHCPR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.91, ALogP 3.49, HBA 5, HBD 1, PSA 73.74, QED 0.84
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC(=O)N(c2ccccc2)C1
InChIKey: VPDLHOKRFRCJKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 2.46, HBA 4, HBD 1, PSA 86.79, QED 0.82
Compound (SMILES): Cc1cc(NCCOCCO)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: GBWMDPHRFOWTEA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 2.78, HBA 6, HBD 2, PSA 71.68, QED 0.64
Compound (SMILES): Cc1ccc2nc3c(c(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)c2c1)CCCC3
InChIKey: BGNJJVHCGZRZHR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 2.22, HBA 6, HBD 0, PSA 93.64, QED 0.69
Compound (SMILES): Fc1ccc(F)c(CNc2ncnc3cc(Cl)ccc23)c1
InChIKey: WLUKJQQTEJCGLN-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 305.72, ALogP 4.17, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): COc1ccc(CCNCC(=O)N2C(C)CCCC2C)cc1OC.O=C(O)C(=O)O
InChIKey: DGVODFJZEOCKSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.46, ALogP 2.63, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): c1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1
InChIKey: XZBCXIRMEPRESJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 232.29, ALogP 3.58, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): CC(NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: ZONRFOVQDCOLCG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.54, ALogP 3.65, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc(C)c(C)c(C)n2)c1C
InChIKey: BAUNNSGPGMPNDQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.48, ALogP 3.44, HBA 6, HBD 0, PSA 57.01, QED 0.44
Compound (SMILES): CCN1CCc2c(sc(N)c2C#N)C1
InChIKey: XTYAYGWNMNCCLD-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 207.3, ALogP 1.58, HBA 4, HBD 1, PSA 53.05, QED 0.76
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZTECERKVDNEFRB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: YZPPACVOQANTAA-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 488.4, ALogP 5.45, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1
InChIKey: NMEUQNAWPPHGFM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.54, ALogP 3.17, HBA 6, HBD 2, PSA 93.09, QED 0.54
Compound (SMILES): CCOC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C(C)=O
InChIKey: GNTVWXJGIAJGJL-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 318.33, ALogP 2.63, HBA 6, HBD 0, PSA 82.81, QED 0.48
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(Cl)ccc1Cl
InChIKey: IYOMEVICVFKXQF-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 390.72, ALogP 5.69, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CN1C(=O)C(N=Nc2ccccc2C(=O)O)N(C)C1=S
InChIKey: UIBCKVKPIRZEOF-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 292.32, ALogP 1.48, HBA 5, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): C[S+]([O-])Cc1cc(Sc2ccccc2)nc(-c2cccnc2)n1
InChIKey: OQWKNXGOCLULTN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.46, ALogP 3.57, HBA 5, HBD 0, PSA 61.73, QED 0.52
Compound (SMILES): Cc1n[nH]c2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: ZNWMJJGJIRAOLM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.42, ALogP 2.47, HBA 6, HBD 2, PSA 117.26, QED 0.83
Compound (SMILES): CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-]
InChIKey: KBZRUZABTONGOW-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 491.31, ALogP 2.4, HBA 8, HBD 3, PSA 156.74, QED 0.27
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: QBSCALBWFZOATQ-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 526.41, ALogP 1.28, HBA 6, HBD 2, PSA 114.04, QED 0.5
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(-c3csc(-c4cccnc4)n3)c2)CC1
InChIKey: JDRDPSGFNZJUDB-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 399.54, ALogP 4.29, HBA 5, HBD 0, PSA 63.16, QED 0.66
Compound (SMILES): CC(C)Sc1nc(O)c2ccccc2n1
InChIKey: UBPQPHVQETWNIL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.3, ALogP 2.84, HBA 4, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NNC(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: YDEVJVSYUOVLPZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.87, ALogP 2.42, HBA 5, HBD 2, PSA 87.22, QED 0.79
Compound (SMILES): COc1ccc(C2OC(=O)c3ccccc3S2)cc1
InChIKey: LDNYSHVCLQQWTK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.33, ALogP 3.66, HBA 4, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Cc1ccccc1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: JZPATMFUZQXJQT-ZSOIEALJSA-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 253.28, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cn1c(NCC(O)c2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: KRJNUJIZZDJUIW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.35, ALogP 2.93, HBA 8, HBD 2, PSA 94.08, QED 0.45
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1cccs1
InChIKey: IPGLKRIAANYMAV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.46, ALogP 4.14, HBA 6, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): O=C1C2C3CCC(C3)C2C(=O)N1CNc1ccccc1
InChIKey: CLBRVBIGAKXHMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.33, ALogP 2.09, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: ZKGGNOWJMCXHPV-BBTUJRGHSA-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 499.45, ALogP 3.87, HBA 5, HBD 1, PSA 57.17, QED 0.63
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: JZNJPIJGUQTLFE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.43, ALogP 2.23, HBA 5, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2cc(OC(C)=O)c3ccccc3n2)c(OC(C)=O)c([N+](=O)[O-])c1
InChIKey: ULCXTEUAQBVMFX-CMDGGOBGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.39, ALogP 4.17, HBA 8, HBD 0, PSA 117.86, QED 0.25
Compound (SMILES): COc1cccc(C(=O)N2CCN=C2SC)c1
InChIKey: KNHHMCGWOGEBNO-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 250.32, ALogP 1.87, HBA 4, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)N1CCCCC1
InChIKey: HJNBJEUTFBUJOS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.43, ALogP 3.25, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)NCCCCc1ccccc1
InChIKey: UFEPNEWHLXASRP-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 345.87, ALogP 4.55, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CCOc1cc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)ccc1O
InChIKey: UOQNJWXKOMHPLA-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 413.54, ALogP 4.14, HBA 6, HBD 1, PSA 76.8, QED 0.8
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: LMZSORZMVSDHRV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.46, ALogP 2.23, HBA 9, HBD 1, PSA 131.68, QED 0.36
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Cl)cc1
InChIKey: NFSHFXMRXMWBJE-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 346.8, ALogP 3.52, HBA 6, HBD 1, PSA 80.91, QED 0.71
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: YXMJNHXQXMDJRK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.59, ALogP 4.42, HBA 5, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CN(C)CCOc1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: KKWFOFPQMZFSME-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 199.68, ALogP 2.28, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: UVLKLXAGHNEJRK-ONEGZZNKSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 303.1, ALogP 1.4, HBA 3, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): O=C(c1cccc2c1-c1ccccc1C2)N1CCCCC1
InChIKey: AJGMCYGFFBIENV-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 277.37, ALogP 3.88, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CCS(=O)(=O)NCc1cn2c(C)csc2n1
InChIKey: LLPDYPIAJRAGKH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.36, ALogP 1.14, HBA 5, HBD 1, PSA 63.47, QED 0.9
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: VPWMNZGJEYIAFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.36, ALogP 3.27, HBA 7, HBD 1, PSA 95.63, QED 0.55
Compound (SMILES): CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccc(C)cc1
InChIKey: DRJJZYPOXMEBAH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.54, ALogP 4.02, HBA 8, HBD 0, PSA 74.83, QED 0.39
Compound (SMILES): CCOc1ccc(N2CC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1
InChIKey: QMDSPSCQZNFBKJ-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 411.46, ALogP 2.02, HBA 5, HBD 0, PSA 83.3, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CSc2nnc3sc4ccccc4n23)o1
InChIKey: YDIXHNBNSMUNLY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.41, ALogP 3.62, HBA 8, HBD 0, PSA 69.63, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1
InChIKey: MWJVISNKVBDOSG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.5, ALogP 3.14, HBA 7, HBD 2, PSA 92.15, QED 0.67
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CCCC3)ccc21
InChIKey: PERLOKLEBFVALK-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 301.35, ALogP 1.38, HBA 4, HBD 2, PSA 83.96, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2F)no1
InChIKey: KCUJFXXHNAMQSD-ZDUSSCGKSA-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 319.34, ALogP 1.94, HBA 6, HBD 0, PSA 68.46, QED 0.78