lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3Cl)[nH]n2)c(O)c1
InChIKey: YWJJPZQGZXAJDF-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 284.75, ALogP 4.41, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1CSC2(CCSC2)N1
InChIKey: DFOYWPNNFKSLFW-DSEUIKHZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 205.3, ALogP 0.61, HBA 4, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Cn2ncc(Cl)c(Cl)c2=O)c1
InChIKey: LQCNMWUGGBGOSX-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 283.16, ALogP 3.22, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): CC(C)(C)N=C(S)N1CCn2cccc2C1c1cccnc1
InChIKey: LCUSVCYASSNLAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.46, ALogP 3.37, HBA 3, HBD 1, PSA 33.42, QED 0.5
Compound (SMILES): COc1ccccc1CNC(=O)c1ccoc1C
InChIKey: LDPOSISNYBPNMK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.28, ALogP 2.53, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIKey: GHJSEQLUAAEBKH-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 290.36, ALogP 2.19, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCC(C)C3
InChIKey: XZYPMPKDHQMQGP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.36, ALogP 2.32, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): Cc1ccc2oc(-c3ccc(C)c(NC(=O)Cc4cccs4)c3)nc2c1
InChIKey: JRZUETATZWRLGT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.45, ALogP 5.35, HBA 4, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)cc1
InChIKey: OWQNCBZMPAVGKB-FEGZGKEQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 506.59, ALogP 2.97, HBA 8, HBD 1, PSA 112.58, QED 0.62
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CCc1ccccc1)OCO2
InChIKey: NTSCFCYHALGDOJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 3.19, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: YKRYFWGYMGFVCO-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 229.24, ALogP 2.31, HBA 4, HBD 0, PSA 48.42, QED 0.6
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccccc5F)CC4)nc32)cc1
InChIKey: ZKMZNWQIORKQFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 2.99, HBA 8, HBD 1, PSA 114.1, QED 0.47
Compound (SMILES): O=C(CC1OC(=O)c2ccccc21)Nc1cc(Cl)ccc1N1CCOCC1
InChIKey: RTXAWIYYAYFAIM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.84, ALogP 3.42, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): Cc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)n1
InChIKey: GFBUIYFWWYPBMS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 444.5, ALogP 5.12, HBA 8, HBD 0, PSA 82.52, QED 0.34
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NC(C)(C)C)o2)cc1
InChIKey: HCAYDEBXAFFBPA-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 317.39, ALogP 3.79, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): Cc1cc(S(=O)(=O)C(CNC(=O)c2ccc(OC(C)C)cc2)c2cccs2)ccc1F
InChIKey: LKRCITJQYPJIQW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.58, ALogP 4.93, HBA 5, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIKey: KJNDIWBXKRQJHC-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 275.76, ALogP 0.67, HBA 4, HBD 0, PSA 53.51, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O
InChIKey: UBJZQSMQJCBCFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 514.58, ALogP 3.13, HBA 7, HBD 2, PSA 111.43, QED 0.36
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)n1N
InChIKey: CGLMBSVIEKFDGY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.46, ALogP 2.22, HBA 8, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): O=C1CC2(CON=C2c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1
InChIKey: GLQHFFYQNBJTAH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.3, ALogP 2.65, HBA 4, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C(C)C)cc1
InChIKey: DGAWOSFDUAXOSR-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 370.41, ALogP 3.09, HBA 5, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3cccs3)nc2n(C)c1=O
InChIKey: ZVGWDCQEANUGTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.54, ALogP 1.14, HBA 10, HBD 1, PSA 108.11, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)N2CCN(c3ncccn3)CC2)s1
InChIKey: UYXMQYCHCJXURV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.43, ALogP 0.93, HBA 6, HBD 1, PSA 78.43, QED 0.89
Compound (SMILES): Cc1cc(O)c(C(c2ccccc2Cl)N2CCCCC2)c(=O)n1Cc1ccco1
InChIKey: RDKFVZKMNRXRHI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.92, ALogP 4.73, HBA 5, HBD 1, PSA 58.61, QED 0.66
Compound (SMILES): O=C1/C(=C/c2cccnc2)Sc2ccccc21
InChIKey: BKRNIMZTMJQFSU-JYRVWZFOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.3, ALogP 3.41, HBA 3, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2O)CC1
InChIKey: BVZBJBVINGORDU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 1.88, HBA 5, HBD 1, PSA 62.24, QED 0.9
Compound (SMILES): Cc1nc2ncnn2c(Nc2ccc3c(c2)OCO3)c1Cc1ccccc1
InChIKey: JJOLTTJYOLRMQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.39, ALogP 3.5, HBA 7, HBD 1, PSA 73.57, QED 0.6
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C/NCCN(CC)CC)C2=O)cc1
InChIKey: GQEQPEKPPZHTSA-SSZFMOIBSA-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 374.44, ALogP 1.48, HBA 6, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCc2ccc(OC)cc2)nc1C
InChIKey: FYFBLBDZCMVRNG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.42, ALogP 3.21, HBA 6, HBD 1, PSA 77.52, QED 0.78
Compound (SMILES): Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)Nc1ccc(Br)cc1F
InChIKey: XXXUBCQRFCOQOY-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 628.31, ALogP 5.07, HBA 7, HBD 1, PSA 93.41, QED 0.33
Compound (SMILES): Clc1ncccc1-c1nnn(-c2ccccc2Br)n1
InChIKey: TXLMSALKWIXIAJ-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 336.58, ALogP 3.14, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): COC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccccc2)cc1
InChIKey: JPMNOCFBEUFQHX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.39, ALogP 1.49, HBA 6, HBD 1, PSA 98.77, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCC2)c1cccs1
InChIKey: PZXZBOCPXBBBQV-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 279.39, ALogP 3.04, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: XHOWQCGJQWKRTR-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 405.44, ALogP 3.28, HBA 8, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: PLNVIJKPUASHEI-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 478.56, ALogP 3.77, HBA 9, HBD 2, PSA 114.79, QED 0.28
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1cc(C)ccc1OC)c1ccccc1
InChIKey: PDLNPLOKNURAQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CCc1occc(=O)c1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SLXHLGXATOCIFQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.38, ALogP 3.62, HBA 9, HBD 1, PSA 140.99, QED 0.54
Compound (SMILES): Cc1ccccc1N(C(=O)Cc1ccsc1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: QJTHKCNPEHWRAK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.61, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(c2ccccn2)CC1
InChIKey: RJBBTKDXDVYSIE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.78, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: OUDFAJRLRQFLRD-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 314.41, ALogP 3.51, HBA 5, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: BLSFWWQNJIEODB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 390.51, ALogP 4.41, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: IBKXWNBAJLDICD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 1.46, HBA 7, HBD 1, PSA 99.4, QED 0.7
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21
InChIKey: TUOBCIHFBPEVNM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.47, ALogP 1.4, HBA 7, HBD 1, PSA 96.87, QED 0.62
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CCCc1ccccc1
InChIKey: WLDYPEUSARSIDH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.46, ALogP 2.67, HBA 6, HBD 2, PSA 84.71, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: LNIPYBUMGBKFKQ-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 299.33, ALogP 2.58, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCNC(C)=O)sc2c1
InChIKey: KIWBWXGCAYYMEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.5, ALogP 3.75, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): CCN1C=C(C(=O)OC)C(c2cccc(OC)c2OC)C(C(=O)OC)=C1
InChIKey: CUPXJGBXAHBDKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.39, ALogP 2.24, HBA 7, HBD 0, PSA 74.3, QED 0.72
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3sccc32)c(C)c1
InChIKey: SCIJQIBAVRQUOE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 556.64, ALogP 4.36, HBA 8, HBD 2, PSA 115.34, QED 0.29
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1
InChIKey: XCKGDPPHGJWQQK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.91, ALogP 4.18, HBA 5, HBD 0, PSA 66.69, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)c1ccccc1C(=O)O
InChIKey: JQPMUVLMMAFMKZ-VOZBZGINSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.37, ALogP 3.76, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): COc1cc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)ccc1OC(C)=O
InChIKey: QBPDLZADMXHDPU-BOPFTXTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.41, ALogP 3.93, HBA 8, HBD 0, PSA 100.22, QED 0.35
Compound (SMILES): COc1ccc(N)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: ACZSCGAIKRDEPA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.78, ALogP 2.73, HBA 4, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): COc1ccc(-c2csc3ncnc(Nc4ccc(OC)cc4OC)c23)cc1
InChIKey: VTCQFYIRCGNFFN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.47, ALogP 5.13, HBA 7, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): CC(=O)c1c(C)nc2ccccn12
InChIKey: RMDMJJKMOQLKPC-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 174.2, ALogP 1.85, HBA 3, HBD 0, PSA 34.37, QED 0.62
Compound (SMILES): CCN1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: OCBKHGDSDZDVJQ-FQEVSTJZSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 428.51, ALogP 3.63, HBA 5, HBD 0, PSA 83.99, QED 0.68
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCCC1
InChIKey: YRXPWVCSCXEVLJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.31, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1ccccc1F
InChIKey: JZOPEMBVMHINIY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.52, ALogP 3.49, HBA 5, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)o1
InChIKey: WDZKNJVRGYFBSK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.38, ALogP 3.5, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): O=C(OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O)c1ccccc1
InChIKey: ZNWJKOJJZQDPSW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.36, ALogP 0.44, HBA 8, HBD 4, PSA 125.68, QED 0.55
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: ZLLPURSCEJKCNE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.49, ALogP 1.64, HBA 8, HBD 0, PSA 90.94, QED 0.62
Compound (SMILES): O=C1C2Sc3nc(O)sc3C(c3ccccc3)C2C(=O)N1c1ccccc1
InChIKey: QJKNMDBYTWNCSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3.64, HBA 6, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: BMUYNIQCOBVULZ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 297.23, ALogP 3.68, HBA 4, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): CC(=O)c1ccc2c3c(cccc13)C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIKey: LXCZPRYRHWPDSY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 3.19, HBA 5, HBD 0, PSA 72.27, QED 0.53
Compound (SMILES): Cc1ccccc1CNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1
InChIKey: CZSBJHMIESWHJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.43, ALogP 3.19, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3cccnc3)nc2c1
InChIKey: VUEUWVCXYUPRHK-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 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1ccc(N(Cc2cc(O)nc3ccccc23)C(C)=O)cc1
InChIKey: YAZFBOHAFZCHPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.36, ALogP 3.5, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2CCOCC2)c1
InChIKey: JXNGVLIPVYLXLZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CN(C)C(=O)Nc1ccc(F)cc1F
InChIKey: AZPHOESBVUWFJB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 200.19, ALogP 2.06, HBA 1, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(NCC(=O)N1CCc2ccccc2C1)c1ccccc1Cl
InChIKey: KWONPKIDTZHWQM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.8, ALogP 2.65, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CSc1n[nH]c(-c2sccc2OCc2ccc(C)cc2)n1
InChIKey: AYCPBZQNSMAHNW-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.44, ALogP 4.14, HBA 5, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCCOc1cccnc1
InChIKey: HAWLSDLXODMYBB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.46, ALogP 1.36, HBA 5, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): Cc1ccc(OCC(O)Cn2nc(C)cc2C)cc1
InChIKey: JABFIVQJEYQBPC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.34, ALogP 2.25, HBA 4, HBD 1, PSA 47.28, QED 0.9
Compound (SMILES): O=C(c1ccccc1SCc1ccc(F)cc1)N1CCOCC1
InChIKey: KRYYAONIVGFRHI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.41, ALogP 3.59, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCCc2c[nH]c3ccccc23)c1
InChIKey: DIWQOSQDPFLQIR-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 323.47, ALogP 4.73, HBA 1, HBD 3, PSA 40.18, QED 0.36
Compound (SMILES): Cc1nn(CC(=O)Nc2nccs2)c(C)c1[N+](=O)[O-]
InChIKey: REPQLWKCRKPPPV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.3, ALogP 1.5, HBA 7, HBD 1, PSA 102.95, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(Br)cc1
InChIKey: XHCBUAIHQGHOPP-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 406.28, ALogP 4.48, HBA 5, HBD 0, PSA 65.49, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1
InChIKey: PDIBOQMOKOEPCF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.3, ALogP 3.72, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21
InChIKey: UOAJUIFGGYTAHR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.45, ALogP 1.72, HBA 8, HBD 0, PSA 96.93, QED 0.63
Compound (SMILES): Cc1cc(C)c(NC2=NS(=O)(=O)c3ccccc32)c(C)c1
InChIKey: GGCVEYAQRYFNCA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.38, ALogP 3.17, HBA 3, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): COC(=O)c1cc(=O)nc2sc(-c3cccs3)nn12
InChIKey: YLAPLRUSEFEXKO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 1.67, HBA 8, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): O=C(CCC1CCCC1)Nc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: KSJKMKHVFKBESZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.45, ALogP 2.83, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1
InChIKey: CWYKDVROGDKSCX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.48, ALogP 2.99, HBA 5, HBD 4, PSA 124.18, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccn2)CC1
InChIKey: GKKZTCMIWNFDFF-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 334.78, ALogP 3.12, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCOC)CC3)ccc21
InChIKey: DIOVPVYYXCUBTQ-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 393.51, ALogP 1.82, HBA 5, HBD 1, PSA 80.64, QED 0.73
Compound (SMILES): Cc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)nc1
InChIKey: FOQQTJLYFHHEML-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.28, ALogP 0.74, HBA 5, HBD 1, PSA 82.61, QED 0.63