lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(NC(=O)Cn2ncc3c2-c2cc(C)ccc2OC3)cc1
InChIKey: NEEAZEAKXQOZII-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.42, ALogP 3.79, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): CCC(=O)c1cn(/C(=C\C(=O)OC(C)(C)C)CCC(OC)OC)cc1CC
InChIKey: GAXOEIDUNYWLAH-VBKFSLOCSA-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 379.5, ALogP 4.22, HBA 6, HBD 0, PSA 66.76, QED 0.26
Compound (SMILES): CC(=O)N1CCCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc21
InChIKey: IETDOVGITBIPED-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.85, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: WLUMOMGZPNOSOG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.23, ALogP 2.85, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XKYGFDFNVVNKFT-NDEPHWFRSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 558.64, ALogP 5.01, HBA 5, HBD 3, PSA 113.18, QED 0.2
Compound (SMILES): Cc1cccc(C)c1Oc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: RHIMXBAPHQHSSP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.5, ALogP 5.39, HBA 5, HBD 0, PSA 69.15, QED 0.44
Compound (SMILES): C/C(C[n+]1ccccc1)=N\N=C(N)N
InChIKey: DBSHMGCYIXRCCQ-XYOKQWHBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.25, ALogP -0.38, HBA 2, HBD 2, PSA 80.64, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2(C)C
InChIKey: NRDJLWFCYPFRDT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.36, ALogP 3.17, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CC(C)NC(=O)C1CCN(C(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1
InChIKey: UYGDHPWLMAPBIR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.93, ALogP 2.69, HBA 5, HBD 1, PSA 88.48, QED 0.55
Compound (SMILES): COc1cccc(C(=O)N(c2ccc(C)cc2)C2C=CS(=O)(=O)C2)c1
InChIKey: BWZOBGKXFQQLPR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.43, ALogP 2.96, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): CCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIKey: MTGUOVFFLZKCQD-PLRPEPICSA-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 466.6, ALogP 3.61, HBA 6, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): CCOc1ccc(CC(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: RLQSPJIQWJPSGA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.93, ALogP 4.76, HBA 4, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccn3)cc2)CC1
InChIKey: ISQVARZJENGVIZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.45, ALogP 2.75, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIKey: ZTRSROBDSFTNKU-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 19670 nM (pChEMBL 4.710000038146973)
Descriptors: MW 460.49, ALogP 2.57, HBA 5, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccc(C2SCCN2C(S)=Nc2ccc(F)cc2)cc1
InChIKey: UFIPVOLNUYINIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.47, ALogP 4.5, HBA 3, HBD 1, PSA 24.83, QED 0.5
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NCC1CCCO1
InChIKey: OJSNYALXAWFPIP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.57, ALogP 3.46, HBA 5, HBD 2, PSA 72.36, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCC1CCCO1
InChIKey: UIMNTCVSPCBWKJ-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 354.31, ALogP 2.48, HBA 6, HBD 1, PSA 98.54, QED 0.64
Compound (SMILES): CN(C)CCN(Cc1ccco1)C(=O)c1oc2ccccc2c1NC(=O)c1ccccc1
InChIKey: OXPYDXMHWHPGNV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.49, ALogP 4.48, HBA 5, HBD 1, PSA 78.93, QED 0.44
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: KEDYKDVXBZNMRY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.41, ALogP 1.62, HBA 4, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)c1
InChIKey: OIXOENBDEIHLDZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.53, ALogP 5.61, HBA 4, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): Cc1ccc(-c2noc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIKey: ZPIWNFBPLVUNJK-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 349.43, ALogP 4.27, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): Oc1cccc2cc(-c3ccncc3)cnc12
InChIKey: DKCWJRKSDJZRQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): N#CCCCC[N+]12CN3CN(CN(C3)C1)C2
InChIKey: BUOOIFLPVYSVSU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 222.32, ALogP 0.19, HBA 4, HBD 0, PSA 33.51, QED 0.5
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)Nc1ccc(C(=O)O)cc1
InChIKey: PVMDAMXGKHIMSQ-IPYPFGDCSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 363.44, ALogP 2.05, HBA 4, HBD 4, PSA 107.53, QED 0.44
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1
InChIKey: AMLOZRKBNQGIPW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.53, ALogP 2.22, HBA 3, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1
InChIKey: BTEWSGMMIUOGIN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.36, ALogP 2.6, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nccs1
InChIKey: UKPISHGIOFHYAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.54, ALogP 2.99, HBA 10, HBD 2, PSA 124.17, QED 0.36
Compound (SMILES): COCCCN(C(=O)Nc1ccccc1)C(C)c1ccncc1
InChIKey: CZUUYFAMLQMEEX-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 313.4, ALogP 3.71, HBA 3, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: JYTHTIFEOKAXGK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 392.48, ALogP 4.24, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2scc(C3CC3)c2c1=O
InChIKey: XUHLWIJSEKWVPN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.56, ALogP 3.88, HBA 9, HBD 0, PSA 69.26, QED 0.26
Compound (SMILES): COCCn1c(SCC(=O)NC2CCCC2)nc2cccnc21
InChIKey: MXISLVNNWISENJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.45, ALogP 2.23, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1
InChIKey: DSCBSNPNSJHIME-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.53, ALogP 3.54, HBA 8, HBD 0, PSA 74.83, QED 0.44
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccc(C)cc2)C1
InChIKey: BQLPIYKENSLJBM-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 489.6, ALogP 4.14, HBA 7, HBD 0, PSA 73.54, QED 0.42
Compound (SMILES): C[N+](C)(C)c1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIKey: JKNAEXBSTWIWCV-YWZCALJYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.35, ALogP -1.78, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): O=S(=O)(O)c1cc(O)c2c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1
InChIKey: QFVHZQCOUORWEI-ZQHSETAFSA-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 629.65, ALogP 5.6, HBA 10, HBD 5, PSA 220.09, QED 0.11
Compound (SMILES): Cc1c(C(=O)N2CCCc3ccccc32)sc2nc(-c3ccccc3)cn12
InChIKey: HLYVMVMIKOTQTK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.48, ALogP 4.96, HBA 4, HBD 0, PSA 37.61, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIKey: DDNNPQQJSYPGIT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.35, ALogP 3.09, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): CN(C)CCCNC1CS(=O)(=O)CC1O.Cl
InChIKey: ZCWNJPKILUGSOR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.34, ALogP -1.31, HBA 5, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): Cc1cc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)ccc1Cl
InChIKey: OFIVPWHMLCUYNB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.84, ALogP 5.51, HBA 4, HBD 0, PSA 44.37, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCC(=O)NNc3nc4ccccc4c4nc(C)nn34)CC2)cc1
InChIKey: YTOBAZVXBJLYEB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.55, ALogP 2.17, HBA 9, HBD 2, PSA 116.99, QED 0.38
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: JVUYYJVFWCIIGS-KKWSDGKTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 921.13, ALogP -1.59, HBA 19, HBD 5, PSA 315.71, QED 0.02
Compound (SMILES): Cl.N=C(N)SCc1ncccc1O
InChIKey: ZMIOGVPMBMRZJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.24, ALogP 0.91, HBA 4, HBD 3, PSA 82.99, QED 0.47
Compound (SMILES): COC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)c1
InChIKey: CEFWXYJKPNATGY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 595.67, ALogP 3.35, HBA 9, HBD 2, PSA 132.5, QED 0.3
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: HQRQQZHOWZGRCD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.48, ALogP 4.73, HBA 3, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): O=C(NC(=S)/C(=C1\CCCCCN1)[N+](=O)[O-])c1ccccc1
InChIKey: YNUQHZBQXCCAQS-SEYXRHQNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.39, ALogP 2.4, HBA 5, HBD 2, PSA 84.27, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(=C/Cl)NC(=O)c2ccccc2)cc1
InChIKey: HEHYAHMUZJUXCA-RVDMUPIBSA-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 335.81, ALogP 3.24, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: FSHPTHOEKRNLKQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Total Fluorescence Counterscreen for Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1463 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.45, ALogP 4.49, HBA 7, HBD 1, PSA 110.74, QED 0.36
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCC(=O)O
InChIKey: MAEBYLOMZZIEBH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 241.67, ALogP 2.45, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1ccc(CCn2c(=S)[nH]c3cc(C(=O)N4CCOCC4)ccc3c2=O)cc1OC
InChIKey: IGYSMWKLGOTDAG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.54, ALogP 2.79, HBA 7, HBD 1, PSA 85.79, QED 0.58
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIKey: TTZHJRQFLDAYDP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.75, ALogP 3.52, HBA 3, HBD 0, PSA 31.23, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(F)c4)c32)cc1
InChIKey: VLHMBWQJCMZVCQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.48, ALogP 3.76, HBA 7, HBD 1, PSA 95.22, QED 0.44
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)c3ccc(Br)s3)s2)c(C)c1
InChIKey: VEWZQRKCGGRWIU-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 440.41, ALogP 5.7, HBA 7, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): CCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1
InChIKey: KPZKKCFIRJRWAW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.4, ALogP 2.46, HBA 8, HBD 2, PSA 107.95, QED 0.66
Compound (SMILES): CC(C)OP(=O)(c1ccccc1)c1ccccc1
InChIKey: WCWHAQFFQWMHFP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.27, ALogP 3.34, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CCCn1c(CNc2ccccc2O)nc2ccccc21
InChIKey: ORCLWERNIDQHJQ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.76, HBA 4, HBD 2, PSA 50.08, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: XBYFVVDUKYUZCK-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 462.89, ALogP 3.94, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): C[C@H](CN1c2ccccc2Sc2cccnc21)N(C)C
InChIKey: OQJBSDFFQWMKBQ-GFCCVEGCSA-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 285.42, ALogP 3.63, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: USDDFAHGIKZODN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.72, ALogP 3.27, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2cncn2-c2ccccc2)cc1
InChIKey: ORIQDBUQNKTRLE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.33, ALogP 3.13, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: WNIGGPZNBHBVQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.54, ALogP 2.79, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): O=c1ccc2ccc(OS(=O)(=O)O)cc2o1
InChIKey: LJOOSFYJELZGMR-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.21, ALogP 0.97, HBA 5, HBD 1, PSA 93.81, QED 0.62
Compound (SMILES): CCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIKey: HRCAXSXXTRSEEO-GXDHUFHOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.44, ALogP 4.24, HBA 4, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c1.Cl
InChIKey: DMZQQGCKKOVPEV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.44, ALogP 2.55, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1ccc2c(c1)c(C(C)=O)c(C)n2CCc1ccc(OC)c(OC)c1
InChIKey: QJVFXZZUJGGWJG-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 367.45, ALogP 4.42, HBA 5, HBD 0, PSA 49.69, QED 0.58
Compound (SMILES): O=C(CCN1CCCC1)Nc1cccc(Br)c1
InChIKey: WCPHOHCVISFQHF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.2, ALogP 2.87, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1ccc(NCc2nnc(SCCN3CCCCC3)n2CC2CCCO2)cc1Cl
InChIKey: VSZKNDSIXWTSPI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.05, ALogP 4.61, HBA 7, HBD 1, PSA 55.21, QED 0.56
Compound (SMILES): Cc1ccc(C2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)o1
InChIKey: PYSOUIWBIPMPOH-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 408.46, ALogP 2.68, HBA 7, HBD 1, PSA 91.29, QED 0.63
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIKey: QCAVJAWZOZRKJA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.29, ALogP 1.77, HBA 5, HBD 0, PSA 81.27, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2nc(-c3cccs3)ns2)cc1
InChIKey: LXKWSDFSVTWRKX-RMKNXTFCSA-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 343.43, ALogP 3.93, HBA 6, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(c2csc3ccc(Cl)cc3c2=O)CC1
InChIKey: SMURXGQYQMVAKB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.9, ALogP 4.25, HBA 5, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): C=CCN1/C(=C\CO)[C@H]2C[C@@H]3[C@@H]1CC[C@]31c3ccccc3N3/C=C4\[C@@H]5N(/C=C\2[C@H]31)c1ccccc1[C@@]51CC[C@H]2[C@@H]1C[C@@H]4/C(=C\CO)N2CC=C
InChIKey: ZHCVFFXWDPTKEW-DWJNBOTASA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 664.89, ALogP 6.37, HBA 6, HBD 2, PSA 53.42, QED 0.35
Compound (SMILES): OCCNc1nc2ccccc2n1-c1ncnc2sc3c(c12)CCC3
InChIKey: MNQRKMCBRUEKMB-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 351.44, ALogP 2.92, HBA 7, HBD 2, PSA 75.86, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1nc(-c2ccccc2)n2ccccc12
InChIKey: UQGRBXNXIVUGMC-MDZDMXLPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 264.28, ALogP 3.1, HBA 3, HBD 1, PSA 54.6, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3sccc3n2CC)CC1
InChIKey: KUEDVDNVTOLRDJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.46, ALogP 3.07, HBA 5, HBD 1, PSA 63.57, QED 0.92
Compound (SMILES): COc1cc(C(=O)NCc2cccc3ccccc23)cc(Cl)c1OC
InChIKey: YZQPPMTUBHYEBE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.82, ALogP 4.44, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccccc3Cl)cc2)c(=O)c2ccccc21)Nc1ccc(F)cc1
InChIKey: YBWMPHXWEHKBQE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 571.01, ALogP 4.57, HBA 6, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): CC(OC(=O)c1ccccn1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: LIPYLLNVISOQLU-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 338.29, ALogP 3.28, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): C[N+]1(C)CC2([N+](=O)[O-])CC=C(Oc3ccccc3)C([N+](=O)[O-])(C2)C1
InChIKey: QYMKNXONXJPRSW-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 334.35, ALogP 1.86, HBA 5, HBD 0, PSA 95.51, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)O[C@@H]1C[C@H]2CCC(=O)N3CC[C@@H](C1)[C@@H]23
InChIKey: PDIQKZLINZIJLH-IARIHHJXSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.38, ALogP 3.02, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C
InChIKey: ZCOMJBJFZIEPHK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.35, ALogP 3.32, HBA 4, HBD 1, PSA 77.17, QED 0.59
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NCc1ccc(F)cc1
InChIKey: SOWQPPDWFWWBEN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.38, ALogP 1.63, HBA 7, HBD 1, PSA 94.7, QED 0.52
Compound (SMILES): Cc1cccc(OCC(=O)N2CCC(N3CCOCC3)CC2)c1
InChIKey: NAINWHJYNPJNMV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.42, ALogP 1.7, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)n(CC(=O)c1ccc(F)cc1)c(=O)n1nc(CCn3nc(C)cc3C)nc21
InChIKey: YEVJCUBMETVFGH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 504.52, ALogP 3.14, HBA 10, HBD 0, PSA 105.54, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(C)c2ccccc2OC1C(=O)OCC
InChIKey: BOOZGELNZWWONW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.32, ALogP 2.35, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: TYXYMRMVRYSATG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.41, ALogP 3.69, HBA 3, HBD 1, PSA 46.92, QED 0.8