lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(CCCC(=O)NCc2cccc(Cl)c2)c(=O)c2c1sc1ccccc12
InChIKey: BRGMONNPUXRDER-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 425.94, ALogP 4.67, HBA 5, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)cc1
InChIKey: CPODUYKPCIWSHN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.52, ALogP 2.24, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc(-c3nnco3)cc2)cc1
InChIKey: LTDLZQSWLHPZBY-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 387.42, ALogP 2.27, HBA 7, HBD 0, PSA 102.6, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1Cl
InChIKey: SMIDDVWKIBVAOA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.92, ALogP 5.63, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCOc4ccc(Cl)cc43)c2)on1
InChIKey: OCDUIGJFTVNJER-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.88, ALogP 4.2, HBA 5, HBD 0, PSA 72.64, QED 0.65
Compound (SMILES): Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1
InChIKey: VKTUYBSQXRKYRL-IBGZPJMESA-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 448.48, ALogP 3.39, HBA 5, HBD 3, PSA 121.63, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cc(OC)c1OC
InChIKey: CWWYKLLZOHEUKR-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 460.51, ALogP 5.12, HBA 4, HBD 1, PSA 63.79, QED 0.45
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)n(C)c2=O)cc1
InChIKey: TWIAQFKORLTEIK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.93, ALogP 2.16, HBA 7, HBD 0, PSA 80.44, QED 0.61
Compound (SMILES): COc1cccc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)c1
InChIKey: BHYIEPVRXGYDMV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.3, ALogP 5.49, HBA 6, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCN(C(C)C)C(C)C)nc(C)nc21
InChIKey: TZZAJBPMSURUIN-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 412.56, ALogP 4.88, HBA 6, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): COc1ccccc1CNC(=O)C(C)n1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21
InChIKey: INJHPHARYDUVLK-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 422.41, ALogP 2.95, HBA 6, HBD 1, PSA 78.15, QED 0.69
Compound (SMILES): O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccccc1F
InChIKey: DFJDUXDWVCEATC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.56, ALogP 4.91, HBA 4, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cn4c(C)csc4n3)cc2)cc1
InChIKey: HUQUIGKEOFXFNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.52, ALogP 4.13, HBA 6, HBD 2, PSA 92.57, QED 0.5
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: LEJBBSOMHYOINR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.35, ALogP 1.81, HBA 5, HBD 0, PSA 62.47, QED 0.85
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIKey: RNMRGANZVBHVIZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.48, ALogP 1.18, HBA 7, HBD 2, PSA 141.96, QED 0.42
Compound (SMILES): COc1cccc(-n2nnc(-c3nc(-c4ccccc4F)no3)c2C)c1
InChIKey: ATZMSCNGPQUYBW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.34, ALogP 3.44, HBA 7, HBD 0, PSA 78.86, QED 0.56
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)C(C)CC(=O)NC1CCC(C)CC1)OCC(=O)N2
InChIKey: SBFZYJKLNTUNIR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.52, ALogP 2.57, HBA 5, HBD 2, PSA 101.57, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1
InChIKey: ZDZJNENTJSSSPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.49, ALogP 5.62, HBA 5, HBD 1, PSA 60.45, QED 0.45
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: OULWOPRNRGKOBX-CYBMUJFWSA-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 338.37, ALogP 2.04, HBA 7, HBD 0, PSA 79.13, QED 0.72
Compound (SMILES): c1ccc(-c2onc(-c3ccco3)c2-c2ccc3c(c2)OCO3)cc1
InChIKey: MLFVWYSPHXDXGM-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 331.33, ALogP 5, HBA 5, HBD 0, PSA 57.63, QED 0.53
Compound (SMILES): COc1cc(CCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIKey: UNELDRKINIFUOY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 422.46, ALogP 1.99, HBA 8, HBD 2, PSA 126.18, QED 0.56
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(OC)c(O)c2)c2cccnc2)cc1
InChIKey: YKQVSJVHKDSNFB-ZHMXXAEMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 609.68, ALogP 5.59, HBA 8, HBD 3, PSA 136.08, QED 0.18
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: YMTUFCXNPBMDFD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.57, ALogP 2.83, HBA 5, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(C)cc3ccccc3c2=O)cc1
InChIKey: XUWKIXDTRVDKPV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 3.35, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccs4)cc3)nc2s1
InChIKey: ULPJFLHPAHYPNA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.56, ALogP 4.02, HBA 9, HBD 1, PSA 102.66, QED 0.41
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1
InChIKey: IDBOUOSQDHZWGW-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 336.46, ALogP 2.36, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(CSc1nc(=O)[nH]c2c1CCC2)NCc1ccc(F)cc1
InChIKey: FABGTXUQMSWXKH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.39, ALogP 1.81, HBA 4, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): COCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: UKPVXVFRQUAMTK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.45, ALogP -0.04, HBA 6, HBD 1, PSA 105.25, QED 0.65
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)n2)cc1
InChIKey: CGQISJBQVMEUQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.53, ALogP 4.99, HBA 9, HBD 0, PSA 91.75, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: YOZOMQBSGMTMOH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N2CCc3cc(CNC(=O)c4ccc(Br)cc4)ccc32)cc1
InChIKey: FEJHXHDBPSIEDA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 449.35, ALogP 4.89, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCc1nn(CC(=O)NC(C)CC)c(=O)c2cc3occc3n12
InChIKey: HWOOKNWMJZVRQF-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 316.36, ALogP 1.72, HBA 6, HBD 1, PSA 81.54, QED 0.78
Compound (SMILES): N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC1CCCCC1
InChIKey: TZMVWPYJEOAJFE-DHZHZOJOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.36, ALogP 4.6, HBA 4, HBD 1, PSA 61.85, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)c(C)c1
InChIKey: UGJGCJDUFYZHKH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 5.38, HBA 4, HBD 1, PSA 46.4, QED 0.52
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2cc3nc(O)c(O)nc3cc2C)c1
InChIKey: QPNKDFGYPPLNHN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.41, ALogP 2.77, HBA 6, HBD 3, PSA 112.41, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(-c3ccccc3)nc3c2CCCC3)c(C)c1
InChIKey: QYGROZVUYMWCSY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.54, ALogP 5.61, HBA 4, HBD 0, PSA 42.85, QED 0.32
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2Cl)c1=O
InChIKey: QDJQHUOGJFQMNJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 535, ALogP 3.48, HBA 7, HBD 2, PSA 111.43, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3cccc(Br)c3)oc2N2CCCCCC2)cc1
InChIKey: UTJQCKGCKFLTIC-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 475.41, ALogP 5.63, HBA 5, HBD 0, PSA 63.41, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: XLCIUVCCYYJFJL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.42, ALogP 2.26, HBA 5, HBD 1, PSA 92.78, QED 0.87
Compound (SMILES): COc1cccc(Cn2c(=O)n(CC3CCC(C(=O)N4CCCCC4)CC3)c(=O)c3sccc32)c1
InChIKey: BARYAVVEMPLROO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.65, ALogP 4.1, HBA 7, HBD 0, PSA 73.54, QED 0.52
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)N3CCCCC3)c(C)c2c1
InChIKey: XEZMZNIJCZYOJU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.37, ALogP 2.92, HBA 5, HBD 0, PSA 68.98, QED 0.81
Compound (SMILES): COc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: VPFJFUUJEQCCRO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 541.03, ALogP 4.9, HBA 8, HBD 1, PSA 114.63, QED 0.3
Compound (SMILES): CSc1ccc(CCNC(=O)Cn2ncc3c(=O)oc4ccccc4c32)cc1
InChIKey: GULNYGYATLUFQN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 3.22, HBA 6, HBD 1, PSA 77.13, QED 0.4
Compound (SMILES): Cc1ccc2sc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1C
InChIKey: PBGDRTYLYPLGRG-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 465.6, ALogP 4.71, HBA 6, HBD 0, PSA 80.23, QED 0.4
Compound (SMILES): CCCc1cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)no1
InChIKey: HYPAVKRMZIXUMA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.3, ALogP 5.05, HBA 5, HBD 1, PSA 72.95, QED 0.62
Compound (SMILES): CCC(C)c1ccc(O)c(NC(=O)c2cccnc2)c1
InChIKey: LSGODVLTGNBJHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.33, ALogP 3.55, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): COc1cc(C(=O)O)nc(OC)n1
InChIKey: APCAETLUMQRTDK-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 184.15, ALogP 0.19, HBA 5, HBD 1, PSA 81.54, QED 0.72
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccccc1F
InChIKey: HDXDGDIZDPUOEH-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 433.44, ALogP 3.41, HBA 5, HBD 0, PSA 79.69, QED 0.34
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Nc1cccs1
InChIKey: MXWXHUQEYVDWTF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.75, ALogP 4.35, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C=C(C)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: DJKFKHCKHGOROV-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 293.4, ALogP 4.34, HBA 4, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc2ccccc12
InChIKey: NAPQQDYOKARIPV-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 327.38, ALogP 5.66, HBA 2, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)C1
InChIKey: LDNABTNCLMWBRM-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 411.71, ALogP 2.46, HBA 5, HBD 0, PSA 76.57, QED 0.56
Compound (SMILES): CC(C(=O)c1c[nH]c2ccccc12)N1CCSCC1
InChIKey: TZTFWWPDVCQSSB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 274.39, ALogP 2.79, HBA 3, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CCCCN=C(S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: CUFLYILHYSNJFO-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 379.49, ALogP 3.62, HBA 4, HBD 3, PSA 79.27, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br
InChIKey: RPXBOKWNITXVHQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.2, ALogP 3.48, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): CSc1nn(-c2ccc(C(=O)OCC(=O)NC(=O)NC(C)C)cc2)c(=S)s1
InChIKey: SYCMTBGUDZPHJQ-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 426.55, ALogP 2.78, HBA 9, HBD 2, PSA 102.32, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2OC)c(OC)c1
InChIKey: ZHMSDLMUONAZKI-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 476.49, ALogP 4.73, HBA 7, HBD 2, PSA 108.26, QED 0.36
Compound (SMILES): Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)c1
InChIKey: SMSGQEKNPSAXOZ-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 360.8, ALogP 4.94, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1NCC1CCCCC1
InChIKey: XAMXWCZPTAQZEX-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 408.52, ALogP 3.84, HBA 6, HBD 2, PSA 113.7, QED 0.55
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: XOXXHKUXKZVLJZ-CMDGGOBGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.96, ALogP 2.1, HBA 7, HBD 0, PSA 98.57, QED 0.46
Compound (SMILES): CCc1cc(SC#N)cc(C)c1N
InChIKey: ARNYTCIHTIYQHE-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 192.29, ALogP 2.71, HBA 3, HBD 1, PSA 49.81, QED 0.45
Compound (SMILES): COC(=O)NC(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F
InChIKey: FIXMRODUFNLJNT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.31, ALogP 0.75, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): CC(C)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIKey: QJUDJMQXBQEPNK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.4, ALogP 3.6, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc(OC(C)=O)c(S(=O)(=O)c2ccc(C)c(C)c2)c1
InChIKey: YYPSFTHHDHSNDQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 362.4, ALogP 2.99, HBA 6, HBD 0, PSA 86.74, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)c3ccc(Br)cc3)cc2)c1
InChIKey: ASFJFIVSWUSVGV-AWNIVKPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 579.45, ALogP 3.34, HBA 7, HBD 2, PSA 149.7, QED 0.22
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1cccc(O)c1
InChIKey: UZAAGXXNSDUWGE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.42, ALogP 4.34, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): CCCCCCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O
InChIKey: UUFMBNIQHKHJMQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.47, ALogP 3.41, HBA 3, HBD 1, PSA 61.77, QED 0.7
Compound (SMILES): CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc(C)cc1
InChIKey: XBCXAYNKUZJXSU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.54, ALogP 2.87, HBA 5, HBD 1, PSA 95.91, QED 0.78
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LGEGMRVMGQEHDS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.51, ALogP 4.34, HBA 7, HBD 0, PSA 74.76, QED 0.45
Compound (SMILES): COC(=O)c1cc(CSC(=N)N)ccc1OCCC(C)C.Cl
InChIKey: YNOGAQKEVDPQRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.42, ALogP 3.02, HBA 5, HBD 2, PSA 85.4, QED 0.46
Compound (SMILES): N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(Cc2ccccc2)c1=O
InChIKey: MDGSKRBGKJNYMG-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 348.33, ALogP 2.84, HBA 5, HBD 1, PSA 83.09, QED 0.74
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2ccccn2)n1
InChIKey: COGHQOSEMMOJPI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 274.35, ALogP 2.22, HBA 5, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCl)CC1
InChIKey: PTFKNHYQFQWBAA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.68, ALogP 0.53, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\SC(N)=NC2=O)cc1Br
InChIKey: WZIAOIMRPWAIKR-UITAMQMPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.18, ALogP 2.39, HBA 4, HBD 1, PSA 64.68, QED 0.85
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccccc1
InChIKey: KQCGDUIWZNCAAH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.77, ALogP 4.44, HBA 3, HBD 2, PSA 71.34, QED 0.74
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(C(=O)O)cc1OC
InChIKey: JXGBRFGCGDKCCP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 265.26, ALogP 1.75, HBA 4, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1
InChIKey: OUIMBCUPHBYRTE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.44, ALogP 4.94, HBA 5, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)c2csnn2)C1
InChIKey: ZJTHSCYWLJGSBB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.44, ALogP 3.31, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): CSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIKey: KXXASWDXOOTDIC-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 260.3, ALogP 2.65, HBA 5, HBD 0, PSA 43.08, QED 0.66
Compound (SMILES): Cc1sc2nc(CN(Cc3cccs3)C(=O)C3CC3)nc(O)c2c1C
InChIKey: ZIBNXJLGMQFTDW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 4.01, HBA 6, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1O
InChIKey: SLPOXKWJWGJWPE-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 322.36, ALogP 4.1, HBA 5, HBD 3, PSA 62.75, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccncc1)CC(=O)N2
InChIKey: PTOMLSRRCVYJTE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.31, ALogP 2.57, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2ccc(OC)cc2OC)cc1
InChIKey: HPUYTJHMZPMBER-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.53, ALogP 4.28, HBA 7, HBD 1, PSA 83.72, QED 0.41
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NC1CCCCC1
InChIKey: WPVHOORCVJFQNP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.86, ALogP 2.68, HBA 6, HBD 1, PSA 81.81, QED 0.75