lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c(C)c1
InChIKey: NAMHOLUMFRIIOZ-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 348.4, ALogP 2.88, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(=O)OCC1OC(C#CC2=CCCCC2)C=CC1OC(C)=O
InChIKey: GTZYQUOYZHVAFZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.37, ALogP 2.31, HBA 5, HBD 0, PSA 61.83, QED 0.45
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)Nc3ccc(F)cc3)ccc12
InChIKey: ICUFVCYRCLHYOA-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 326.33, ALogP 2.79, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIKey: BHTFCORULPGTNO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 511.58, ALogP 3.74, HBA 8, HBD 0, PSA 86.27, QED 0.36
Compound (SMILES): O=C(Nc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccn1
InChIKey: UWDURURHKJZKGV-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 442.27, ALogP 3.6, HBA 4, HBD 2, PSA 83.98, QED 0.64
Compound (SMILES): O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: BYHNBPHWGXSPGA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.9, ALogP 2.94, HBA 6, HBD 0, PSA 113.72, QED 0.34
Compound (SMILES): Cc1nc(S(=O)(=O)N2CCOCC2)c(C#N)c(C)c1Cl
InChIKey: GRMLMOPGEHAJKA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.78, ALogP 1.24, HBA 5, HBD 0, PSA 83.29, QED 0.82
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)c3cccc(C)c3)cc21
InChIKey: YBKDRIRVWKQCRD-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 388.49, ALogP 5.38, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccccc21
InChIKey: NWNPYJBRVCYRMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.3, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)NCc2ccncc2)cc1
InChIKey: YIBXOCGYPSCMOP-BBBJDBCTSA-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 613.45, ALogP 5.11, HBA 6, HBD 2, PSA 106.62, QED 0.24
Compound (SMILES): C=CCn1c(S)nnc1C(CCCC)CC(O)COCC(C)C
InChIKey: YMMCAWZUKOBVRL-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 341.52, ALogP 3.45, HBA 6, HBD 2, PSA 60.17, QED 0.45
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: OEJIRPPXQFFVAV-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 380.51, ALogP 2.45, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C(c1ccccc1)N1CCCCC1
InChIKey: HYDMHCCEMFFYQZ-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 338.41, ALogP 3.58, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccncc1)oc1ccccc12
InChIKey: RZPAINBGEKVMIU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.33, ALogP 4.24, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCCc2ccc(OC)cc2)c(C)n1CC
InChIKey: YFMPQGNMTHSMBU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.47, ALogP 3.28, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): C=CCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C
InChIKey: FRRADMUJMLHDED-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 296.37, ALogP 1.71, HBA 4, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCc2cccs2)n1
InChIKey: ZSJXBFMHSSEYIW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.36, ALogP 3.42, HBA 6, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl
InChIKey: MUYWWMVWQLMOMB-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 463.87, ALogP 3.28, HBA 7, HBD 1, PSA 115.32, QED 0.44
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2Cc1cccc2ccccc12
InChIKey: CESMWOZTTPHJPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.49, ALogP 3.01, HBA 6, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): Cc1cc(O)nc(N=C(N)Nc2ccc(Oc3ccccc3)cc2)n1
InChIKey: KJFCEDOEAVKEPY-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 335.37, ALogP 3.34, HBA 5, HBD 3, PSA 105.65, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: DFOKEQQPYHTMON-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.36, ALogP 2.11, HBA 4, HBD 2, PSA 88.41, QED 0.86
Compound (SMILES): CCOC(=O)c1cncc(C(=O)O)c1
InChIKey: GHKOMFAUZDGVHG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 195.17, ALogP 0.96, HBA 4, HBD 1, PSA 76.49, QED 0.73
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCc3c(C)noc3C)c2n1
InChIKey: KEXNTOVGBSZTSS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.21, ALogP 5.03, HBA 4, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): Cc1ccc(N2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1
InChIKey: UONCTRNBYRFKCM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.42, ALogP 0.8, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): Nc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1N
InChIKey: AMDAURBQWZUPOH-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 270.29, ALogP 1.85, HBA 5, HBD 2, PSA 87.57, QED 0.64
Compound (SMILES): CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: YYUGFRMEHLGEDY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 498.34, ALogP 3.64, HBA 7, HBD 2, PSA 127.6, QED 0.45
Compound (SMILES): CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccccc1
InChIKey: FBEOPAUZHSJHQX-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 429.48, ALogP 3.9, HBA 6, HBD 0, PSA 92.52, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2O)cc1S(=O)(=O)N1CCCCC1
InChIKey: AFCYRTJWSUMZSO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 482.94, ALogP 3.02, HBA 7, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): Cc1cc(N)ccc1-n1c(C)ccc1C
InChIKey: LAXJDTOMMNRYAE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 200.28, ALogP 2.98, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCCCl)c1
InChIKey: IQTXPYFSEXVAAK-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 367.3, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CC1CCC(NC(=O)C2(C)Cc3ccccc3C(=O)N2Cc2ccc(Cl)cc2)CC1
InChIKey: XDOHBLPMPARGGD-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.97, ALogP 4.99, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCSc1nc2ccccc2n1Cc1ccccc1F
InChIKey: JEDLQXCRXOMYNU-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.38, ALogP 4.34, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: UVHOFOZTQNSAEL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.48, ALogP 3.02, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(C1CCN(Cc2ccccc2)CC1)N1CCCC1
InChIKey: IINLAWYOYBNOJT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 272.39, ALogP 2.52, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cccs1
InChIKey: DEQWWOJJTAHLQN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.3, ALogP 5.49, HBA 5, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCNC(=O)N1CCNC(=O)C1CC(=O)OC
InChIKey: RSMBLBWVWNZVOE-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 243.26, ALogP -0.92, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1C
InChIKey: QZXPNTYGSCOCNN-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4379 nM (pChEMBL 5.360000133514404)
Descriptors: MW 524.6, ALogP 4.17, HBA 7, HBD 1, PSA 111.24, QED 0.44
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)cc1
InChIKey: ZNKXEFMVSADRHX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.59, ALogP 2.26, HBA 8, HBD 1, PSA 87.66, QED 0.51
Compound (SMILES): Cc1ccc(CNc2c(C)c(C)nc3nncn23)cc1
InChIKey: LVBKXCNEYVZMSQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.34, ALogP 2.66, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1ccc(CNCCC2(Cc3ccccc3)CC(C)N(C)CC2C)cc1OC.Cl
InChIKey: MZUSPKGYWPGTQY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.6, ALogP 4.77, HBA 4, HBD 1, PSA 33.73, QED 0.6
Compound (SMILES): O=C1NCCCC1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: GSJAZOQOBWDOOP-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 286.25, ALogP 2.17, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cn1ccc2c(OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cccc2c1=O
InChIKey: RDBKWRFFTVKOSL-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.33, ALogP 2.46, HBA 6, HBD 1, PSA 103.47, QED 0.56
Compound (SMILES): COc1ccccc1CCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OWHHITUWKVKSHF-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 392.43, ALogP 1.46, HBA 6, HBD 2, PSA 124.79, QED 0.66
Compound (SMILES): CCOc1cc(C(=O)Nc2c(C)ccc3nsnc23)cc(OCC)c1OCC
InChIKey: RGERQHHAHFGFRY-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 401.49, ALogP 4.45, HBA 7, HBD 1, PSA 82.57, QED 0.6
Compound (SMILES): CSc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: SUIMUMSHEQVQDC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.93, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1ccc(CCNC(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1
InChIKey: UNPJGSCZLSQTCW-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 419.48, ALogP 4.46, HBA 5, HBD 1, PSA 81.68, QED 0.45
Compound (SMILES): O=S(=O)(NCCCc1ccccc1)c1ccc(F)c(F)c1
InChIKey: YUTKXINIQSWRJQ-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 311.35, ALogP 2.88, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CC(C)n1c(O)c(N=NC(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc21
InChIKey: BLBQKWDLBJJCAD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.34, ALogP 4.45, HBA 6, HBD 1, PSA 84.77, QED 0.68
Compound (SMILES): CCCC(C)NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: OJHACMXUDLSPDQ-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 250.3, ALogP 2.44, HBA 3, HBD 1, PSA 72.24, QED 0.62
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC3CCCN3CC)c21
InChIKey: HCDWVCUANCUKLS-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 444.4, ALogP 2.51, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccn3)cs2)n1
InChIKey: YZBDZUOXXAUYMV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: YCHCRFRAIDBMRW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.65, ALogP 3.94, HBA 9, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): Cn1ncc(Cl)c1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: XJQCMXPVZCMNMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.78, ALogP 2.04, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C)C
InChIKey: BNEFJXZSVSTXDM-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 338.43, ALogP 1.63, HBA 4, HBD 1, PSA 83.55, QED 0.88
Compound (SMILES): Cc1oc(-c2ccccc2Cl)cc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: CANBSSIQYMZPMD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.83, ALogP 5.33, HBA 7, HBD 0, PSA 69.36, QED 0.42
Compound (SMILES): CCc1cnc2c(c1SCc1ccccc1C)c(=O)n(C)c(=O)n2C
InChIKey: WXPCEHOJGQUUSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.46, ALogP 2.8, HBA 6, HBD 0, PSA 56.89, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)CC)CC1
InChIKey: AFLPEWXRVNMWFM-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 464.58, ALogP 2.34, HBA 6, HBD 0, PSA 101.06, QED 0.57
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1
InChIKey: VTYKWIRHZOHICQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.47, ALogP 4.06, HBA 6, HBD 0, PSA 76.8, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: XKEVQNWHLULSCA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.48, ALogP 2.85, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIKey: GNLAPWMSBDFCIV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.41, ALogP 3.73, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)c1
InChIKey: UREPKRQVJLPJAY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.44, ALogP 2.49, HBA 5, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)CC
InChIKey: GQMGPKYVBVSMLI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.59, ALogP 1.93, HBA 5, HBD 3, PSA 130.83, QED 0.5
Compound (SMILES): CC1CCN(c2ccc(S(=O)(=O)NC3=NCCCCC3)cc2[N+](=O)[O-])CC1
InChIKey: JHEXCYUFEDLZDG-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 394.5, ALogP 3.08, HBA 6, HBD 1, PSA 104.91, QED 0.62
Compound (SMILES): N=C1c2c(cc(O)n3c2nc2ccccc23)CN1CCN1CCOCC1
InChIKey: QNNJJTHTFXIHSG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.41, ALogP 1.67, HBA 6, HBD 2, PSA 77.09, QED 0.75
Compound (SMILES): CCCc1ccc2oc(C(=O)N3CCN(c4cnccn4)CC3)c(C)c2c1
InChIKey: PMJUVKXYDGJRQL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.45, ALogP 3.45, HBA 5, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIKey: QLPNZDZXFDXHHR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.37, ALogP 2.6, HBA 6, HBD 2, PSA 93.21, QED 0.76
Compound (SMILES): CNC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc(C)c1C
InChIKey: IMULBPWSVVSDRP-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 366.46, ALogP 2.14, HBA 5, HBD 2, PSA 92.34, QED 0.85
Compound (SMILES): O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1ccc(Cl)cc1
InChIKey: BHPFVTGOOCNGLJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 476.87, ALogP 3.3, HBA 6, HBD 1, PSA 109.85, QED 0.32
Compound (SMILES): O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: YBOFREVRRLCBAF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 418.38, ALogP 4.81, HBA 5, HBD 2, PSA 89.8, QED 0.5
Compound (SMILES): CCN(C(=S)NC(=O)CCc1ccccc1)c1ccccc1
InChIKey: XBVMFEUGPXDKNI-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 312.44, ALogP 3.55, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCOC(=O)c1cc(NC(=O)Nc2ccc(Br)cc2)c(C)nc1C
InChIKey: LLNWIQFHEDBDOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.25, ALogP 4.28, HBA 4, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2c(F)cccc2F)CC1
InChIKey: BXRFUKYNKXMEFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.37, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1OC
InChIKey: FBUDXKVXEWVZAE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.45, ALogP 1.36, HBA 8, HBD 1, PSA 99.75, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: RGDALDOPBMLMFO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 297.36, ALogP 3.91, HBA 2, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): Cn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F
InChIKey: UBWLQIWFVGUHBI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.11, ALogP 2.71, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1cc2n(c(=O)c1C#N)CCCN2c1cccc(Cl)c1
InChIKey: VJCJHSYRRZMOEU-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 299.76, ALogP 3.22, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): COCCNC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIKey: SZBOFGHOFKVITR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 292.16, ALogP 2.52, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1
InChIKey: PCDZVRDOAQUCDS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.79, ALogP 2.97, HBA 2, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)cc1
InChIKey: UMBCYJBEMJQZHN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.68, ALogP 4.8, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FMNVERLGHOIHBQ-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.47, ALogP 4.52, HBA 2, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: ZLQCGUABOXPOEC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 508, ALogP 2.61, HBA 6, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIKey: KMPPZPCOJIFCSY-PKNBQFBNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.42, ALogP 4.49, HBA 5, HBD 0, PSA 72.68, QED 0.33
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: YETDYZHDSAYPLD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.46, ALogP 6.25, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: HQZZPGXHCYPYNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 393.4, ALogP 2.29, HBA 7, HBD 1, PSA 121.96, QED 0.72
Compound (SMILES): COc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: GHPAZCHOXOMZCF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.3, ALogP 1.21, HBA 6, HBD 2, PSA 95.94, QED 0.84
Compound (SMILES): O=C(Nc1ccc(OC(=O)c2ccco2)cc1)c1ccco1
InChIKey: RPQQSWRWBLHKJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.27, ALogP 3.34, HBA 5, HBD 1, PSA 81.68, QED 0.59
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1C1CCCCC1
InChIKey: CENBNVWUXGWPJQ-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 323.85, ALogP 4.3, HBA 5, HBD 1, PSA 39.94, QED 0.85