lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CC(O)COC(c2ccccc2)c2ccccc2)CC1
InChIKey: FIRBJIFKAYFWKS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.47, ALogP 2.4, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): COc1ccc(CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIKey: SUEKBHIMPQMXTR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.32, ALogP 3.14, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: HQHHJJROIRFRHV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.45, ALogP 3.11, HBA 5, HBD 1, PSA 71.63, QED 0.62
Compound (SMILES): CCOC(=O)c1cnn(-c2cc(C)cc(C)c2)c1N
InChIKey: INMYYVYOHPFACQ-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 259.31, ALogP 2.25, HBA 5, HBD 1, PSA 70.14, QED 0.86
Compound (SMILES): COc1ccc(Nc2nc(C(=O)NCc3ccco3)cs2)cc1
InChIKey: FHBRFLAOVYMCJT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.38, ALogP 3.42, HBA 6, HBD 2, PSA 76.39, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1
InChIKey: RESXEJDJNAZXQJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.49, ALogP 3.67, HBA 6, HBD 1, PSA 92.09, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1ccccc1
InChIKey: OOKMUPQNYCIXMA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 3.87, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=c1cc(O)sc(-c2ccc(Cl)cc2)n1
InChIKey: NJIUCUXWCRLDPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.68, ALogP 2.53, HBA 4, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): CC(C)CN1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: YTZCHJJGOSIVNU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.41, ALogP 3.02, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1c(Cl)cccc1Cl
InChIKey: ZDATVLJPIWOPNL-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1
InChIKey: SKWVULAHHBOBES-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.38, ALogP 1.26, HBA 6, HBD 0, PSA 89.71, QED 0.78
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)n1
InChIKey: SYCJULUKASQSSB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.93, ALogP 5.17, HBA 8, HBD 1, PSA 93.8, QED 0.36
Compound (SMILES): COc1ccc(C)cc1NC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIKey: SGGIUOWWJABNMQ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 379.42, ALogP 2.07, HBA 5, HBD 2, PSA 89.43, QED 0.69
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc3nc(C)ccc3c2)cc1
InChIKey: GQHRBYLNFWZBQX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.37, ALogP 4.36, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: MAZVIDCZAAUICH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.23, ALogP 3.63, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccs3)CC2C)c1
InChIKey: YEZMNVHAWKRRPT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.56, ALogP 2.46, HBA 5, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): Cc1cc(C)c(OCCCNC2CCCC2)c(Br)c1.O=C(O)C(=O)O
InChIKey: JOWRZQAPEFXINY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.28, ALogP 4.37, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)c2ccccc2C(=O)O)cc1
InChIKey: PEWMZUHFZYJLGK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.28, ALogP 2.82, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: MVXYSZHPBXAOFV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.39, ALogP 3.38, HBA 5, HBD 1, PSA 71.35, QED 0.93
Compound (SMILES): CCN(CC)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PXSMOKXQFZEDHT-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 378.47, ALogP 2.89, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): Cc1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc12.[Br-]
InChIKey: VVLQPWDYEYZTRR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.46, ALogP 4.57, HBA 2, HBD 1, PSA 50.05, QED 0.41
Compound (SMILES): O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1
InChIKey: RZDUGIPQHGPERI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.91, ALogP 3.12, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): CN(C)CCNC(=O)CN1N=C(c2ccccc2)CCC1=O
InChIKey: QADVSTHOIIGZAY-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.38, ALogP 0.69, HBA 4, HBD 1, PSA 65.01, QED 0.84
Compound (SMILES): COc1ccc(NC2CCN(CCc3ccccc3)CC2)c(OC)c1
InChIKey: FRBOSQJLOCHVIY-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 340.47, ALogP 3.82, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1
InChIKey: BMFPEWIIBMVNKB-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 307.37, ALogP 2.89, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): c1ccc(-c2ccc(-c3n[nH]cc3CN3CCC(N4CCSCC4)CC3)cc2)cc1
InChIKey: COCZXDNOUPPPNT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.61, ALogP 4.76, HBA 4, HBD 1, PSA 35.16, QED 0.65
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1
InChIKey: ZXPDRACEJWCPQF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.6, ALogP 3.54, HBA 7, HBD 1, PSA 98.08, QED 0.39
Compound (SMILES): CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1
InChIKey: YGZQDTWFNSJTJW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.4, ALogP 2.63, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCCCC1
InChIKey: YAQLGOGSVJNBKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.28, ALogP 4.22, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1OC
InChIKey: XCASUYDYWMRMPW-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 438.49, ALogP 2.69, HBA 8, HBD 3, PSA 133.39, QED 0.52
Compound (SMILES): CC1CCN(c2c(NCc3ccc(C(=O)NCC4COc5ccccc5O4)cc3)c(=O)c2=O)CC1
InChIKey: HWRRMZOULQQOTA-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 475.55, ALogP 2.7, HBA 7, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCCCC1
InChIKey: STHGCKNDYONHDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.36, ALogP 1.59, HBA 3, HBD 1, PSA 66.06, QED 0.87
Compound (SMILES): O=C(Nc1nccc(-c2cccs2)n1)c1cccs1
InChIKey: AZPDTMBAEFJXAF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.37, ALogP 3.52, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCCCn1c(SCC(=O)N2CCC(C)CC2)nc2ccsc2c1=O
InChIKey: AHVKTIGDXSQSKU-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 379.55, ALogP 3.61, HBA 6, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): C/C=C(\C)c1nnc(NC(=O)c2ccco2)s1
InChIKey: YXUYSGKSNQCRGO-XVNBXDOJSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 249.29, ALogP 2.81, HBA 5, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): Cc1cccc(Sc2ccc([N+](=O)[O-])cn2)c1
InChIKey: DBVVGFFPNZIVTA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 246.29, ALogP 3.45, HBA 4, HBD 0, PSA 56.03, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c(C)c1
InChIKey: YYHSNNOYDBLBEJ-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 401.53, ALogP 3.04, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): Cc1cc(C(=O)N2CCCc3ccccc32)ccc1[N+](=O)[O-]
InChIKey: LJUJCTOPMHMICB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 3.5, HBA 3, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): Cc1cc(C)c2nc(SC(C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc(C)c2c1
InChIKey: XGXICIRLDSZXJY-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 461.51, ALogP 4.81, HBA 4, HBD 2, PSA 71.09, QED 0.41
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: PKMOFGHNMCVKPC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.53, ALogP 4.44, HBA 5, HBD 2, PSA 97.64, QED 0.38
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccc(N(C)C)cc2)NC(=O)N1
InChIKey: CARROEYJMVAVET-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.41, ALogP 3.16, HBA 3, HBD 3, PSA 73.47, QED 0.78
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cccc3cnccc23)CC1
InChIKey: SQFKLUZIGMYIQQ-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 402.54, ALogP 5.01, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): COc1cc2c3nc4n(c(=O)c3n(CC(=O)NCC3CCCO3)c2cc1OC)CCS4
InChIKey: KKJIIZGGSHPWNW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.51, ALogP 1.77, HBA 9, HBD 1, PSA 96.61, QED 0.58
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@H]2CCN(CC)C2)c1O
InChIKey: RKXSQHTWNMDLJM-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.85, ALogP 2.69, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(F)cc1
InChIKey: ZNYHONHMICQSPN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.47, ALogP 4.48, HBA 5, HBD 2, PSA 88.41, QED 0.6
Compound (SMILES): O=C(CCc1nnc(O)nc1O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QHWVDDYGBSFOBO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.25, ALogP 0.76, HBA 8, HBD 3, PSA 151.37, QED 0.54
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C)c(C)c2)CC1
InChIKey: IAURZOMTDMZJNW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.54, ALogP 4.44, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)C2(C(N)=O)CC2)cc1
InChIKey: WZONZCIKEIFKDZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.49, ALogP 2.93, HBA 4, HBD 2, PSA 90.01, QED 0.8
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2ccccc2)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: ZXKBQCCQOALWOU-MBOZVWFJSA-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 343.42, ALogP 2.19, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCc2ccccn2)c(C)n1C
InChIKey: VXKIUCVVEYEGPX-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 315.37, ALogP 2.14, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(=O)n(Cc2ccccc2)n1
InChIKey: QXCBZAWWJBIJPM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 2.74, HBA 4, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3nc2O)OCO4)C2CCCCC2)cc1
InChIKey: IGASSCLLTBANSE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.56, ALogP 3.98, HBA 8, HBD 1, PSA 115.26, QED 0.51
Compound (SMILES): Cc1ccc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1
InChIKey: NRXOAJFYADPLLI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.55, ALogP 3.35, HBA 6, HBD 2, PSA 113.93, QED 0.65
Compound (SMILES): CC1CCCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1
InChIKey: BWVGPYGHCGTTHG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.36, ALogP 1.8, HBA 8, HBD 1, PSA 108.77, QED 0.65
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(F)cc3)SC2)c1C
InChIKey: NDPRWJYTBHWAPO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.46, ALogP 3.81, HBA 6, HBD 1, PSA 50.91, QED 0.88
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1P(=O)(N1CCOCC1)N(C)C(c1ccccc1)=N2
InChIKey: BVIGOWRPYONRFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.44, ALogP 3.36, HBA 5, HBD 0, PSA 62.96, QED 0.61
Compound (SMILES): CCOc1ccccc1CNC(=O)Cn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIKey: KQCBYLYYRKLTPM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 445.52, ALogP 3.22, HBA 7, HBD 1, PSA 91.04, QED 0.47
Compound (SMILES): Cc1onc(-c2ccc3c(c2)OCO3)c1-c1ccc2[nH]ccc2c1
InChIKey: OIYCAVUCZLACAW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.33, ALogP 4.53, HBA 4, HBD 1, PSA 60.28, QED 0.59
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: UDWVTSOGRLGGFY-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 263.37, ALogP 2.01, HBA 4, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): CCN(CC)CCN(Cc1cc2ccc(C)cc2nc1O)C(=O)NC1CCCCC1
InChIKey: AHGXZAAZTWKFKD-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 412.58, ALogP 4.43, HBA 4, HBD 2, PSA 68.7, QED 0.67
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1
InChIKey: MJTBJKCUABBEBY-HNNXBMFYSA-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 314.39, ALogP 2.39, HBA 3, HBD 2, PSA 71.34, QED 0.82
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1
InChIKey: IIHFMFMYXFPAGI-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 287.34, ALogP 0.93, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CCOC(=O)Nc1c(Cl)n(C)c(=O)n(C)c1=O
InChIKey: KUSHDFAWIJVLHT-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 261.67, ALogP 0.31, HBA 6, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC
InChIKey: YFGHTZHHTZVJHX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 486.57, ALogP 3.39, HBA 7, HBD 2, PSA 123, QED 0.47
Compound (SMILES): CC1CC(C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1
InChIKey: RMGSHFLWPYKYIA-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 315.8, ALogP 4.35, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: FCVKMYQZTAEWSW-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 456.5, ALogP 1.23, HBA 10, HBD 2, PSA 151.09, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: DMNSGHHYFFIIPO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 293.68, ALogP 3.46, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Cl
InChIKey: OSJUNMSWBBOTQU-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 161.55, ALogP 0.98, HBA 4, HBD 0, PSA 60.96, QED 0.46
Compound (SMILES): CCOCc1ccccc1Nc1ncnc2onc(-c3ccc(Cl)cc3)c12
InChIKey: YLEWUBZOZYDNFA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.84, ALogP 5.22, HBA 6, HBD 1, PSA 73.07, QED 0.49
Compound (SMILES): CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccccc1
InChIKey: PLCSLQGWTIROMI-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 415.56, ALogP 3.32, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccco1
InChIKey: YLJXOCIQQRJTNT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 396.86, ALogP 5.65, HBA 4, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIKey: GDPDPKLDQCFMCO-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 276.75, ALogP 0.95, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)N2CCCCCC2)cc1
InChIKey: OSWTUQXVYBHGIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.42, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3ccc(C)c(C)c3)c2c1
InChIKey: SPMRDLRXHYYMBM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.39, ALogP 4.79, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1F
InChIKey: XFJULGPNDWKQMR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.47, ALogP 2.32, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): COc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIKey: QDPXABJMRUWAFM-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 399.47, ALogP 3.56, HBA 8, HBD 0, PSA 82.79, QED 0.61
Compound (SMILES): O=C(NCCc1nc2ccccc2n1CCCOc1ccc2ccccc2c1)C1CCCCC1
InChIKey: ICMWSZMRYNDRFD-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 455.6, ALogP 5.9, HBA 4, HBD 1, PSA 56.15, QED 0.32
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: NDOWGVSVUDMJAH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.86, ALogP 3.78, HBA 5, HBD 0, PSA 76.57, QED 0.65
Compound (SMILES): O=C(OC1CCc2ccccc2C1=O)c1ccccc1O
InChIKey: KBKCSNLMHHVGBM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: CPPQMAVAROLTBI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.42, ALogP 4.3, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)C(F)(F)c2nc3ccccc3s2)CC1
InChIKey: TXBMXXMUNIGHPA-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 404.46, ALogP 2.95, HBA 6, HBD 0, PSA 76.57, QED 0.72
Compound (SMILES): O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(c2ccccn2)CC1
InChIKey: WWXGUANLVAIXOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.54, ALogP 3.64, HBA 6, HBD 0, PSA 52.57, QED 0.66
Compound (SMILES): O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1
InChIKey: BQRQGYDUXSQJBE-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 409.26, ALogP 2.9, HBA 4, HBD 1, PSA 83.55, QED 0.79
Compound (SMILES): O=C(O)c1cnccc1O
InChIKey: CHCUBGPSZDGABM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 139.11, ALogP 0.49, HBA 3, HBD 2, PSA 70.42, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(C2=NCCC(c3ccccc3)O2)c1
InChIKey: RZMRPHRFKNFRHE-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 282.3, ALogP 3.5, HBA 4, HBD 0, PSA 64.73, QED 0.64
Compound (SMILES): O=C(COC(=O)c1ccccc1NCCO)NNC(=O)c1cccs1
InChIKey: RWMBDENMWCGJMA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.4, ALogP 0.77, HBA 7, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): COc1ccc2ccccc2c1/C=C\C(=O)c1ccccc1
InChIKey: IUVAYOLBKVEQQG-SEYXRHQNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 288.35, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc(C)c3C)CC1)C(=O)CO2
InChIKey: BLXNMUHNZWZOKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.65, ALogP 2.41, HBA 6, HBD 0, PSA 90.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(C)=O)c3c2)cc1
InChIKey: UNEUQRMWULZIFN-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 359.4, ALogP 3.75, HBA 5, HBD 1, PSA 85.61, QED 0.7