lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: VBRWICBIUOLDJV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.98, ALogP 2.16, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccc[nH]c-2n1
InChIKey: DKOZGSFCBXVOGB-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 264.35, ALogP 1.87, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): Cl.Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1
InChIKey: GELRVIPPMNMYGS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): COc1cc(C=O)ccc1OCCOCCOc1c(C)cc(Cl)cc1Cl
InChIKey: XISAXEMYFQRORE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 399.27, ALogP 4.6, HBA 5, HBD 0, PSA 53.99, QED 0.43
Compound (SMILES): C=CCNC(=O)CSc1ccc(Cl)cc1
InChIKey: ASYARCQGPHAQHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.74, ALogP 2.73, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CCOc1ccc(C(S)=NC2CCCCC2)cc1OCC
InChIKey: DIICAPXKMUKGRN-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 307.46, ALogP 4.49, HBA 3, HBD 1, PSA 30.82, QED 0.48
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIKey: ADXSMTDZGBUCQT-HMMYKYKNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.45, ALogP 3.31, HBA 4, HBD 1, PSA 65.36, QED 0.66
Compound (SMILES): CC(C)N(C)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1
InChIKey: AZCSUVSCWHBMLD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 340.43, ALogP 3.14, HBA 4, HBD 1, PSA 75.02, QED 0.72
Compound (SMILES): CCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1
InChIKey: JGSMZYCCTKVIOB-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 293.32, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): COc1cccc(CN(c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1
InChIKey: FUFCGSGERSQBQK-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 491.57, ALogP 3.56, HBA 8, HBD 0, PSA 99.44, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c(Cl)c1
InChIKey: DIVMURZLONPZPK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.76, ALogP 2.38, HBA 5, HBD 1, PSA 67.64, QED 0.5
Compound (SMILES): CCOc1ccccc1C(=O)NCCCn1ccnc1
InChIKey: VICNARNGBITPFN-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 273.34, ALogP 2.1, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cc2c(nc1C)CCCCN2C[C@H](O)CN1CCCc2nc(-c3ccc(Br)cc3)ccc21
InChIKey: NHRUTWPZSPCVEX-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 521.5, ALogP 5.48, HBA 5, HBD 1, PSA 52.49, QED 0.48
Compound (SMILES): CC(NC(=O)CN1C(=O)COc2ccc(Cl)cc21)c1ccccc1
InChIKey: ODBIQJCKQATFRY-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 344.8, ALogP 2.94, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1
InChIKey: AKZALBOWTQBWHO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.83, ALogP 2.17, HBA 3, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): Cc1oc(=O)c(NC(=O)c2cccc(Cl)c2)cc1C(=O)c1ccccc1
InChIKey: QFZVEZPBAUTYOK-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 367.79, ALogP 4.08, HBA 4, HBD 1, PSA 76.38, QED 0.7
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SLDRDQVMFYLAGR-JQIJEIRASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.41, ALogP 4.46, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O
InChIKey: NASFEZHWBGURKL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.51, ALogP 1.95, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCC)[C@@H]2CCCO)cc1
InChIKey: YEOYHFGEGGZHBB-WOIUINJBSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 370.45, ALogP 3.15, HBA 5, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCCCC2CC)s1
InChIKey: VLFVTHDRWGOHRZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.48, ALogP 3, HBA 5, HBD 1, PSA 75.19, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1
InChIKey: FEPYXPNMAXQFPU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.74, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCc1ccccc1NC(=O)N1C2CCCC1CC(NC(C)=O)C2
InChIKey: SFLOZRKHMPKQQI-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 329.44, ALogP 3.3, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): COC(=O)NC1c2ccccc2Oc2ccccc21
InChIKey: AZMZKEHBXXPWPW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 255.27, ALogP 3.24, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CN(Cc1cccnc1)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: HEGNOWZLCULZNR-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 384.48, ALogP 4.91, HBA 5, HBD 0, PSA 43.18, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Nc3ccccc3)cc1)C2=O
InChIKey: JDMVKIDVDBNUND-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 25784 nM (pChEMBL 4.590000152587891)
Descriptors: MW 358.35, ALogP 3.93, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): COCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O
InChIKey: HJFFLXUXJDNRKO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.36, ALogP 1.08, HBA 4, HBD 1, PSA 71, QED 0.8
Compound (SMILES): Cc1oc2c(cc(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc32)c1C(=O)OCc1ccccc1
InChIKey: YDONQTBNVRPNGK-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 550.43, ALogP 6.81, HBA 5, HBD 1, PSA 85.61, QED 0.23
Compound (SMILES): Cn1nc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1
InChIKey: UEBODCZKOQEBED-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 313.38, ALogP 2.89, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCCC1
InChIKey: ORHFBIPGLOMLGE-HNNXBMFYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.39, ALogP 2.36, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1ccc(OCCC(=O)c2ccc(OC)cc2)cc1
InChIKey: YZACURGZMKXSKE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.33, ALogP 3.36, HBA 4, HBD 0, PSA 44.76, QED 0.73
Compound (SMILES): Cc1cc(C)c(NC(=O)C[S+]([O-])CC(=O)NCCCc2ccccc2)c(C)c1
InChIKey: SKHOWWDVGDFHCV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.54, ALogP 3.05, HBA 3, HBD 2, PSA 81.26, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(O)nn1
InChIKey: QPWCNDVZJNWKKW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 249.66, ALogP 2.09, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): CC(C(=O)c1ccc(Br)cc1)[n+]1cccc2ccccc21.[Br-]
InChIKey: QRYMBMQNPUZZQI-UHFFFAOYSA-M
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 341.23, ALogP 4.33, HBA 1, HBD 0, PSA 20.95, QED 0.51
Compound (SMILES): COc1ccccc1N1C(=O)C2CC=CC(C)C2C1=O
InChIKey: LMRQDKWWCIAUNB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.32, ALogP 2.4, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1
InChIKey: PKGKHNCOCOQXSJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.45, ALogP 3.25, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)c1C
InChIKey: XHAVFXMCXMKENE-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 312.37, ALogP 2.65, HBA 5, HBD 1, PSA 68.51, QED 0.94
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCC2
InChIKey: DWDZFTJXKAQBQS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.41, ALogP 2.19, HBA 7, HBD 2, PSA 101.41, QED 0.48
Compound (SMILES): Oc1ccccc1CNc1ccccn1
InChIKey: IIGHOJWCQPXLBR-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 200.24, ALogP 2.4, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)N3CCC4(CC3)OCCO4)c(C)o2)c1
InChIKey: DLKCLBVOZFXTGP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.51, ALogP 2.27, HBA 7, HBD 0, PSA 97.09, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)CN(C(=O)Cn2nnc(-c3ccccc3F)n2)c2ccc(C)cc2)cc1
InChIKey: JOPUMSOULZYEMN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.52, ALogP 3.15, HBA 7, HBD 1, PSA 102.24, QED 0.39
Compound (SMILES): NC(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: AJAJCGQXSCRJDG-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 4849 nM (pChEMBL 5.309999942779541)
Descriptors: MW 387.85, ALogP 3.02, HBA 4, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)CNS(=O)(=O)c2cccs2)cc1
InChIKey: QMHVPDFUPCRDTR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.43, ALogP 1.35, HBA 5, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc2c(c1)OCCO2
InChIKey: BFRKLEPFCBHSLA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.5, ALogP 2.98, HBA 7, HBD 1, PSA 108, QED 0.4
Compound (SMILES): COc1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: GBQJALOKJUMMDN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 445.54, ALogP 2.46, HBA 5, HBD 0, PSA 79.39, QED 0.72
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1
InChIKey: XNRZDDURRLJZEF-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 458.56, ALogP 3.13, HBA 5, HBD 3, PSA 84.91, QED 0.48
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(CC(C)C)c(C#N)c(=O)n12
InChIKey: JYRPOPBVFXTQEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.45, ALogP 2.53, HBA 9, HBD 0, PSA 111.51, QED 0.55
Compound (SMILES): COCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21
InChIKey: CBAORSDJTYTFGR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.39, HBA 8, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): CCc1ccc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c3cc(C)ccc23)cc1
InChIKey: MNOOIRUOAUZKGH-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 426.56, ALogP 5.86, HBA 3, HBD 2, PSA 54.26, QED 0.37
Compound (SMILES): CCCCOc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: NTQGUFWIQXKIIR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.58, ALogP 2.89, HBA 5, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): COc1ccc2c(c1)-c1c(sn(-c3ccccc3)c1=S)C(C)(C)N2
InChIKey: OSCXEQXDSDJNKX-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 354.5, ALogP 5.6, HBA 5, HBD 1, PSA 26.19, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1ccco1
InChIKey: UUPMXKCXSULBAW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.28, ALogP 1.67, HBA 3, HBD 2, PSA 71.34, QED 0.82
Compound (SMILES): CCOC(=O)C(NC(=O)Nc1ccc(F)cc1)(OCC)C(F)(F)F
InChIKey: AAGXIKDFBVLKKF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.28, ALogP 2.81, HBA 4, HBD 2, PSA 76.66, QED 0.47
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1
InChIKey: OFWUEHBDMZMOCF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.48, ALogP 2.85, HBA 6, HBD 3, PSA 126.74, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)c3sccc3C)C2)cc1
InChIKey: TZUCLPJPSGNKEJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 408.55, ALogP 2.9, HBA 5, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIKey: KDUZTGPEQGJQCJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.43, ALogP 0.37, HBA 7, HBD 0, PSA 96.23, QED 0.56
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2cnc(SC)nc2-c2ccccc2)c1
InChIKey: QIBGTHCBCOBHQL-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 409.51, ALogP 4.92, HBA 6, HBD 1, PSA 73.34, QED 0.42
Compound (SMILES): O=C(CSc1nnc(CNc2ccccc2)o1)N1CCc2ccccc21
InChIKey: VCCOXIAZTNSUTP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.45, ALogP 3.36, HBA 6, HBD 1, PSA 71.26, QED 0.67
Compound (SMILES): CC(C)COC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIKey: PATZWEHFDRJKRR-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 366.48, ALogP 2.27, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): COC(=O)C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: TYDWHRGWXYQNIK-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 379.37, ALogP 1.6, HBA 7, HBD 0, PSA 88.51, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIKey: JATPWTRYZUCWAS-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 408.46, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC
InChIKey: JKFCJFLTRAIQPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.53, ALogP 4.45, HBA 7, HBD 1, PSA 86.75, QED 0.39
Compound (SMILES): COc1ccccc1-c1nn(CCC(=O)Nc2ccccc2)c2nc(C)cc(C)c12
InChIKey: HTDYNJBAHNCARH-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 400.48, ALogP 4.75, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCC(C)C)c(C)o2)cc1
InChIKey: DHWDJMDOWUKWPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.5, ALogP 3.37, HBA 4, HBD 1, PSA 78.19, QED 0.73
Compound (SMILES): CCc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: CRUOIVPOLJTWPA-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 416.48, ALogP 3.99, HBA 7, HBD 0, PSA 63.86, QED 0.5
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccccc3Cl)c(=O)c2cc1OC
InChIKey: OOTCESCMSACKKO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.77, ALogP 2.41, HBA 5, HBD 1, PSA 73.32, QED 0.79
Compound (SMILES): C=CCN1C(S)=N[C@@H]2CS(=O)(=O)C[C@@H]21
InChIKey: IFBZULMCGJIHQY-RQJHMYQMSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 232.33, ALogP -0.06, HBA 4, HBD 1, PSA 49.74, QED 0.54
Compound (SMILES): Cc1noc(C)c1CSc1ccccc1C(=O)OC(C)C(N)=O
InChIKey: WCWBUFAUWXMQOD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.4, ALogP 2.61, HBA 6, HBD 1, PSA 95.42, QED 0.64
Compound (SMILES): CC(C)CCN=C(S)Nc1ccc(Br)cc1
InChIKey: RLFJFXJUHLAJGX-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 301.25, ALogP 4.19, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CC(=O)c1cnc2nc(SCc3ccccc3C)nn2c1C
InChIKey: DETGMYCLNDRFAF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.4, ALogP 3.24, HBA 6, HBD 0, PSA 60.15, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: HISNUMGDGYSLQC-WJDWOHSUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.53, ALogP 1.77, HBA 7, HBD 0, PSA 101.06, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)Cc1noc(CSc2cc(C)c3ccccc3n2)n1
InChIKey: LGCFFMPQJCFESL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.49, ALogP 4.41, HBA 7, HBD 1, PSA 90.14, QED 0.44
Compound (SMILES): Cc1cccc(-n2c(S)nnc2CCn2nc(C)c([N+](=O)[O-])c2C)c1
InChIKey: VRRDUIBPADYHAW-UHFFFAOYSA-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 358.43, ALogP 2.83, HBA 8, HBD 1, PSA 91.67, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)CN2Cc3ccccc3C2=O)c1
InChIKey: JBPAIYMRJLHWSL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.35, ALogP 2.84, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1cc(NC(=O)C23CC4CC(C2)CC(n2cnc([N+](=O)[O-])n2)(C4)C3)no1
InChIKey: CRLOBXFVWHKQLJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.39, ALogP 2.42, HBA 8, HBD 1, PSA 128.98, QED 0.64
Compound (SMILES): CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCOCC1
InChIKey: MBGSMOUVBQVGNH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.47, ALogP 3.33, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): Cc1ccc(Cc2nc(-c3ccccn3)no2)cc1
InChIKey: YJVUAAJRRSJRRU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 251.29, ALogP 3.03, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: WQNHVWFKYFICQS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 395.5, ALogP 3.38, HBA 5, HBD 2, PSA 72.88, QED 0.7
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VWGFGGZHMWWZTJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.4, ALogP 3.13, HBA 4, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)nc(-c3ccccc3Cl)nc2n(C)c1=O
InChIKey: GEBAUJSOCCTKGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.96, ALogP 2.9, HBA 8, HBD 1, PSA 98.88, QED 0.32
Compound (SMILES): CCn1c(CN2CCOCC2)nc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIKey: RLIYRNWKELNSIE-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 454.53, ALogP 3.17, HBA 8, HBD 1, PSA 87.08, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N(C)C
InChIKey: CIBZECAENHZALH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.32, ALogP 3.73, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccccc3)C2=O)cc1
InChIKey: QFYNHSIJRAZEIP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.54, ALogP 4.49, HBA 4, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): Cc1c(C)n(C(=O)CN2CCC(C)CC2)c2ccccc12
InChIKey: TZDKNVWAMSXZSM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 284.4, ALogP 3.63, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): Cc1nn2c(N3CCCC3)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: XVHBVZKMMKELKT-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 320.44, ALogP 4.43, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: UJDRDNVOGFFTAI-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 393.47, ALogP 0.1, HBA 9, HBD 0, PSA 99.32, QED 0.54
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccccc2OC)o1
InChIKey: VZFLSLQJJHDHKL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.33, ALogP 2.4, HBA 7, HBD 0, PSA 74.45, QED 0.6