lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCCN(CCc2ccccc2)C1
InChIKey: CLFOEIXTCSWHRB-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 261.37, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COc1ccc(N=Nc2c(C)n[nH]c2C)cc1
InChIKey: CJXGVQLGAWTKFC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.27, ALogP 3.45, HBA 4, HBD 1, PSA 62.63, QED 0.82
Compound (SMILES): CC(C)C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: LFEHFDDISHTWBA-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 383.4, ALogP 3.09, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1[N+](=O)[O-]
InChIKey: RLWNKZWODGKBMB-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 379.33, ALogP 2.43, HBA 7, HBD 0, PSA 114.45, QED 0.23
Compound (SMILES): COC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(Cc2ccc3c(c2)OCO3)c1C
InChIKey: BKNYOXYVUGJTJQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.51, ALogP 3.4, HBA 8, HBD 1, PSA 111.24, QED 0.41
Compound (SMILES): COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc1OC
InChIKey: OZXGWVJEOJGCGS-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 = 10772.29 nM (pChEMBL 4.96999979019165)
Descriptors: MW 435.52, ALogP 5.04, HBA 6, HBD 0, PSA 77.69, QED 0.52
Compound (SMILES): COc1cccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1
InChIKey: WZFLNZXQDVVHIV-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 403.5, ALogP 1.66, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): CCCCOC(=O)C1CN(c2ccccc2)N=C1C(=O)OCC
InChIKey: FELSOHPIGBXLIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.37, ALogP 2.39, HBA 6, HBD 0, PSA 68.2, QED 0.57
Compound (SMILES): O=S1(=O)CCN2C(Cc3ccc(SC(F)F)cc3)=CSC2=N1
InChIKey: FWTDBTIEEDWDSW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.45, ALogP 3.13, HBA 5, HBD 0, PSA 49.74, QED 0.77
Compound (SMILES): C#CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OCC
InChIKey: JVBCWOHQRZBNNQ-KPKJPENVSA-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 364.2, ALogP 3.18, HBA 5, HBD 0, PSA 57.12, QED 0.46
Compound (SMILES): COc1ccccc1CC(=O)NCC(c1ccco1)N1CCCCC1
InChIKey: SRTCPXNZSVRXFB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.44, ALogP 3.17, HBA 4, HBD 1, PSA 54.71, QED 0.84
Compound (SMILES): FC(F)(Cl)c1nnc2ccc(Cl)nn12
InChIKey: LJXFPGTUUSLVHF-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 239.01, ALogP 2.07, HBA 4, HBD 0, PSA 43.08, QED 0.72
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: PHOIXZQJCRTLDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 4.3, HBA 4, HBD 2, PSA 91.12, QED 0.75
Compound (SMILES): CC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O
InChIKey: YAFUBSHQRSFEPZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.62, ALogP 2.86, HBA 6, HBD 2, PSA 115.22, QED 0.4
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21
InChIKey: ZOILQSINXFCIAF-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 413.59, ALogP 3.59, HBA 5, HBD 0, PSA 45.55, QED 0.7
Compound (SMILES): Cc1cccc(Cn2c(C(=O)OC(C)C)cc3c2ccn3C)c1
InChIKey: BWRTZIXTWJJVGK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.4, ALogP 3.9, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): CCCCNC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
InChIKey: UQGGUKNWJRSDIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.56, ALogP 2.78, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl
InChIKey: MSVSDRPSXHBJBF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.87, ALogP 2.9, HBA 7, HBD 1, PSA 107.48, QED 0.56
Compound (SMILES): Cn1nnnc1-c1cc(Cl)cc(Cl)c1
InChIKey: PQTZIWNDBBWLNV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.07, ALogP 2.18, HBA 4, HBD 0, PSA 43.6, QED 0.75
Compound (SMILES): N#CCc1nc(C(c2ccccc2)c2ccccc2)no1
InChIKey: CBJIYVLYWQOWAF-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 275.31, ALogP 3.32, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1c(Cl)nc2sccn12
InChIKey: KDWSTGAQUSABJA-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 344.83, ALogP 3.5, HBA 4, HBD 2, PSA 62.19, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(OC)cc3)n2)cc1OCC
InChIKey: PXVIWLXGFXOJOF-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 411.46, ALogP 2.46, HBA 8, HBD 1, PSA 100.39, QED 0.55
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OCC
InChIKey: LSHQBGXLTYZVLA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 501.54, ALogP 2.74, HBA 9, HBD 1, PSA 129.47, QED 0.27
Compound (SMILES): O=C(NCc1ccco1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: NXPKQTZKELALHW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 3.05, HBA 4, HBD 2, PSA 84.48, QED 0.76
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(-c2cccs2)on1
InChIKey: KXRDNIILAKUCLL-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 321.4, ALogP 1.86, HBA 6, HBD 1, PSA 67.6, QED 0.82
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)N1CCOCC1
InChIKey: XSEQOGQIYHGHNU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.73, ALogP 4.97, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)N1CCCCCC1
InChIKey: LSMSSANMHIISPM-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 288.35, ALogP 2.39, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): CCCOc1ccc(C2NC(=O)NC2=O)cc1
InChIKey: IRYDNJYUCGMTCE-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 234.25, ALogP 1.36, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COC(=O)c1c(N(S(C)(=O)=O)S(C)(=O)=O)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIKey: FGGKYCZHAMIHNN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 547.99, ALogP 2.89, HBA 9, HBD 0, PSA 113.95, QED 0.53
Compound (SMILES): Cc1cc(O)n2c(-c3ccccc3C)nnc2n1
InChIKey: ALTIZOLYKHCRQW-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.27, ALogP 2.11, HBA 5, HBD 1, PSA 63.31, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)c1C
InChIKey: ZXJLGJNTALUWGG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.4, ALogP 2.69, HBA 5, HBD 2, PSA 101.3, QED 0.87
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1c(C)cc(C)c(COC(C)=O)c1C
InChIKey: ASPGWEYDUUEZCM-NVNXTCNLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.37, ALogP 3.15, HBA 5, HBD 0, PSA 76.39, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1
InChIKey: VXHNQGJCBYKWFP-MRXNPFEDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.45, ALogP 2.45, HBA 4, HBD 2, PSA 95.94, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)C(C)SCc2ccccc2)cc1
InChIKey: JHQPZYIYFKNEQA-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 285.41, ALogP 4.26, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1nnc(-c2ccc(Oc3ccc(C)c(C)c3)c([N+](=O)[O-])c2)o1
InChIKey: CXGKBIKEBNIOLE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.32, ALogP 4.36, HBA 6, HBD 0, PSA 91.29, QED 0.52
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2nnn1Cc1ccccn1
InChIKey: VMNPRZLXZRQJBO-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 304.31, ALogP 1.42, HBA 7, HBD 0, PSA 78.49, QED 0.57
Compound (SMILES): COc1cc(C)ccc1Oc1nc(-c2ccccc2O)nc2ccccc12
InChIKey: UEWXPPBEFSTYNS-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 358.4, ALogP 5.11, HBA 5, HBD 1, PSA 64.47, QED 0.55
Compound (SMILES): COc1ccc(N=C(S)NCc2ccccc2Cl)c(OC)c1
InChIKey: GERPWQVNLLHBOO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.84, ALogP 4.06, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CC3C)n2C)c1C
InChIKey: UHYXORIMRIIWKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.55, ALogP 4.08, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1ccc(OCCOc2ccc(Br)cc2)c([N+](=O)[O-])n1
InChIKey: KDWHCKZKHVLFBK-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 353.17, ALogP 3.52, HBA 5, HBD 0, PSA 74.49, QED 0.45
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ARRAMJWMXPSRGK-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 478.91, ALogP 5.51, HBA 5, HBD 1, PSA 81.43, QED 0.35
Compound (SMILES): Cc1ccc(Nc2nnc(C3C(=O)N(C)C4(C)CC3c3cc(Br)ccc3O4)s2)cc1
InChIKey: RFDVJDRVLDDYSB-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 14082 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.41, ALogP 5.19, HBA 6, HBD 1, PSA 67.35, QED 0.55
Compound (SMILES): CSc1nc(N2CCN(CCO)CC2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: NZJBMSHLTOVMEM-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 467.62, ALogP 3.82, HBA 9, HBD 1, PSA 78.52, QED 0.35
Compound (SMILES): Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccc(F)cc1
InChIKey: GAEXLCRGBKRZNS-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 307.39, ALogP 3.33, HBA 5, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): COc1ccccc1-c1nc2c(c(SCC(=O)N3CCCCC3)n1)Cc1c(CO)cnc(C)c1O2
InChIKey: NIHDZBOENNWHCN-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 492.6, ALogP 4.15, HBA 8, HBD 1, PSA 97.67, QED 0.32
Compound (SMILES): O=S(=O)(NC1CCCCCC1)c1cccc2cccnc12
InChIKey: VBIWKRQAANLXAY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.42, ALogP 3.24, HBA 3, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): COc1ccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)c([N+](=O)[O-])c1
InChIKey: QFUZHGWIMLMGCQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.4, ALogP 3.52, HBA 8, HBD 4, PSA 163.33, QED 0.27
Compound (SMILES): CCn1nccc1C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: AURNFQIXULWEJN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.15, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCCCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2c1O
InChIKey: PKESBJRXWVZEPF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.53, ALogP 3.67, HBA 6, HBD 3, PSA 117.62, QED 0.43
Compound (SMILES): Cc1oc2cc3c(C(=O)N4CCCCC4)c(C)oc3cc2c1C(=O)N1CCCCC1
InChIKey: IKODMJBZZUXZOK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.5, ALogP 5.05, HBA 4, HBD 0, PSA 66.9, QED 0.6
Compound (SMILES): CC1(C)CSC(Nc2ccc(F)c(Cl)c2)=N1
InChIKey: TUSRGLUIQAXQSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.75, ALogP 3.77, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIKey: YWEKSEPTFFZRGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.38, ALogP 4.09, HBA 4, HBD 1, PSA 68.53, QED 0.67
Compound (SMILES): COCCN(C(=O)Nc1ccccc1)c1ccccc1C
InChIKey: KBLOAQRFICXYAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.36, ALogP 3.68, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1
InChIKey: AMSGNEDETWXMSF-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 259.31, ALogP 3, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): Cc1cc(C)n(CC(O)COc2cccc(OCC(O)Cn3nc(C)cc3C)c2)n1
InChIKey: YPZRXDNIABVGLV-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 414.51, ALogP 2.19, HBA 8, HBD 2, PSA 94.56, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)C(c3ccc(OC)cc3)C2)cc1
InChIKey: GPWBIUHSEYZJOQ-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 485.61, ALogP 5.67, HBA 6, HBD 0, PSA 56.06, QED 0.32
Compound (SMILES): CCOC(=O)NNC(=O)c1ccc(Cl)cc1
InChIKey: KJMREANUJBXMIK-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 242.66, ALogP 1.73, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc1
InChIKey: LZMDCELROPNDKX-DHZHZOJOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.38, ALogP 2.76, HBA 5, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(C1CCCCC1)=N2
InChIKey: ZDHLJPMYYQHHHY-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 464.37, ALogP 3.71, HBA 6, HBD 2, PSA 92.39, QED 0.68
Compound (SMILES): Cc1nc(Cl)sc1C(=O)Nc1ccc(Cl)cc1
InChIKey: VOAMYKXXGQTSIZ-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 287.17, ALogP 4.01, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIKey: DYCCNNOYPAPNEO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.29, ALogP 3.53, HBA 6, HBD 0, PSA 70.3, QED 0.58
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=S)NC(=O)c2ccccc2Cl)C1
InChIKey: IDBVHKHAPKHXJD-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 350.92, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: GTXCYEVEHKIJKA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 386.36, ALogP 3.47, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C(NCCCc1ccccc1)c1cncc(Br)c1
InChIKey: WRPPGZUVFVDLQB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.2, ALogP 3.21, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Oc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1O
InChIKey: DDUUUIHMOYDWLN-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.33, ALogP 2.31, HBA 8, HBD 2, PSA 96.67, QED 0.7
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)OC(C)C)n2N)c1
InChIKey: IHOPJFIWDIFIAM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.39, ALogP 1.71, HBA 8, HBD 1, PSA 92.26, QED 0.49
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)N(C)C)C1
InChIKey: GZFCHLJGMTYPMF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.47, ALogP 1.68, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCC2CCCO2)cc1
InChIKey: IPGWTWBKKHDSLD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.43, ALogP 1.6, HBA 4, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1
InChIKey: RIKLLPBLRCPXRV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.45, ALogP 2.96, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)CCCC(=O)O)c(Br)c1
InChIKey: FEQMDQVAXCJPDF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 300.15, ALogP 2.95, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(F)cccc2s1.Cl
InChIKey: LLHCOJLLLPZLGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.51, ALogP 4.19, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(C(F)(F)F)cc3)n(CCO)c12
InChIKey: JWBITBRJSDVLRG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.39, ALogP 2.61, HBA 6, HBD 2, PSA 92.91, QED 0.51
Compound (SMILES): Cc1cc(C(=O)NNc2ccc(Cl)cc2)no1
InChIKey: HEUYRRNRMBUJQQ-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 251.67, ALogP 2.39, HBA 4, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NC2=NCCS2)c1C
InChIKey: DURRCVIMKGPUNC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 265.34, ALogP 1.67, HBA 4, HBD 2, PSA 74.32, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(c3nc(C(=O)O)cs3)C(O)(C(F)(F)F)C2)c(OC)c1
InChIKey: AADHNFIRCRYOGZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.37, ALogP 2.72, HBA 8, HBD 2, PSA 104.48, QED 0.77
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)NCCCC(=O)OCC)n1
InChIKey: MAMJIMMIXNLNHY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 341.43, ALogP 1.69, HBA 7, HBD 2, PSA 101.41, QED 0.29
Compound (SMILES): COc1ccc(C2CN=NC23CCCc2ccccc2C3=O)cc1
InChIKey: SWFAVGSRKWPYGE-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 320.39, ALogP 4.2, HBA 4, HBD 0, PSA 51.02, QED 0.83
Compound (SMILES): COc1ccc2c(CC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)coc2c1
InChIKey: RQQNNUXKRLRCSO-OCKHKDLRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.48, ALogP 3.23, HBA 7, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)cc1
InChIKey: HGDXVTDOHMKKCN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.82, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(NCc1ccco1)c1sc2cc(F)ccc2c1Cl
InChIKey: XJABITLESQDJQJ-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 309.75, ALogP 4.22, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(O)cc1
InChIKey: NOBPONWGZJHNCY-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 332.74, ALogP 2.98, HBA 5, HBD 2, PSA 84.47, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2c(OC)cccc2OC)cc1
InChIKey: FBDPXLOCLGFEDP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.5, ALogP 2.75, HBA 6, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): C=CC#CC1(O)CC(C)N(C)CC1C
InChIKey: HERPIZXRZSGXDN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 193.29, ALogP 1.27, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CCOc1ccc(OCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: QIUIUJAKLICUFR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.35, ALogP 2.95, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): Cc1cc(N)c(C)c([N+](=O)[O-])c1C
InChIKey: JBAZTQHUQJNKTJ-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 180.21, ALogP 2.1, HBA 3, HBD 1, PSA 69.16, QED 0.41
Compound (SMILES): COc1cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)ccc1OCc1ccccc1
InChIKey: IPGLPJYQNJEAAQ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 24478 nM (pChEMBL 4.610000133514404)
Descriptors: MW 546.58, ALogP 6.81, HBA 4, HBD 4, PSA 124.64, QED 0.16
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)OCCO2
InChIKey: HENQARNQCCRZMI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.26, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
InChIKey: IEXNEMSZDLXNNY-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 401.88, ALogP 3.14, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): O=c1nc(Nc2ccccc2)sc2ccc([N+](=O)[O-])cc12
InChIKey: KOPIUBDXEWDVQV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.31, ALogP 3.31, HBA 6, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIKey: ONMZMAQMRBSYAT-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 432.93, ALogP 3.87, HBA 6, HBD 0, PSA 67.67, QED 0.63
Compound (SMILES): Cc1ccnc(N2C3CCC2CC(O)(c2ccccc2)C3)n1
InChIKey: VJQMHZNBFRZRLV-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 295.39, ALogP 2.8, HBA 4, HBD 1, PSA 49.25, QED 0.93
Compound (SMILES): O=C(COc1cccc2ccccc12)N1CCN(c2ccccn2)CC1
InChIKey: PDVBYTQOBHJZJU-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 347.42, ALogP 2.96, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): CCc1c(O)cc2n(c1=O)-c1ccc(Cl)cc1C2(C)C
InChIKey: KPISEMOYRPSSNG-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 289.76, ALogP 3.4, HBA 3, HBD 1, PSA 42.23, QED 0.87