lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccccc2)no1
InChIKey: PSVPUWXQOFSODE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 216.24, ALogP 2.04, HBA 3, HBD 0, PSA 46.34, QED 0.77
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC
InChIKey: LCMBCJIZNGIBIO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.34, ALogP 2.61, HBA 7, HBD 2, PSA 123.78, QED 0.36
Compound (SMILES): CCOc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccc(NC(=O)c3cccs3)cc2)cc1
InChIKey: QQWJJINQGPFWGB-UHFFFAOYSA-O
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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 531.62, ALogP 5.01, HBA 7, HBD 1, PSA 116.23, QED 0.28
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCc2cccnc2)c1C
InChIKey: ULYSAYQNQPEXGD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.42, ALogP 2.79, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2cccs2)CC1
InChIKey: QXVUREFSAZDTGS-CMDGGOBGSA-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 328.44, ALogP 3.12, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCCCOC(=O)Cn1c(=N)n(CCN2CCOCC2)c2ccccc21.Cl
InChIKey: MDDJXETYSWRBFM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.46, ALogP 1.6, HBA 7, HBD 1, PSA 72.48, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: HVHGGHSRVGHGNR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.84, ALogP 2.77, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Cc1cc(N2C(=O)CC(N3CCC(n4c(O)nc5ccccc54)CC3)C2=O)no1
InChIKey: SGHTXGPSSLLDKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.42, ALogP 2.01, HBA 8, HBD 1, PSA 104.7, QED 0.68
Compound (SMILES): COC(=O)C1CCC(C)(C(=O)Nc2ccccc2)C1(C)C
InChIKey: YCDJHPJOVPMNMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.38, ALogP 3.24, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(C)=CCN1CCN(Cc2cnc(C)s2)CC1CCO
InChIKey: ICNQFTGGGJVABB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.48, ALogP 2.29, HBA 5, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): Cc1cccc(N2N=C(C(=O)N3CC(=O)Nc4ccccc43)CCC2=O)c1
InChIKey: SOKMLGQJNAJECL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 2.46, HBA 4, HBD 1, PSA 82.08, QED 0.89
Compound (SMILES): Cc1cc(C(=O)N2CCc3ccccc32)c2cc(F)ccc2n1
InChIKey: BFVWWCZCYHAJBI-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 306.34, ALogP 3.89, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CCN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)Cc1nc(O)c2ccccc2n1
InChIKey: GBVMNNGRHNPQTC-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 477.97, ALogP 2.7, HBA 7, HBD 2, PSA 115.73, QED 0.51
Compound (SMILES): c1ccc(CSc2nnc(-c3cccs3)o2)cc1
InChIKey: CMTNYXHIMNMZNX-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 274.37, ALogP 4.09, HBA 5, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1OC
InChIKey: GITHRRWGRSZHGK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.48, ALogP 2.8, HBA 5, HBD 3, PSA 88.69, QED 0.67
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCCN2CCOCC2)c1
InChIKey: DJQQMCZKZUCDHE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.43, ALogP 1.73, HBA 5, HBD 2, PSA 55.32, QED 0.47
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccccc23)cc1
InChIKey: VHECWZZQGIARSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.54, ALogP 5.31, HBA 5, HBD 0, PSA 73.33, QED 0.38
Compound (SMILES): O=C(CF)NC(N=C(S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIKey: VLXRSURXOJXMSQ-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 403.65, ALogP 3.07, HBA 4, HBD 3, PSA 96.63, QED 0.18
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc[nH]cc-2n1
InChIKey: QAIKOSZVENETHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.41, ALogP 2.82, HBA 6, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1
InChIKey: FYKSUAVLSLEKNU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.34, ALogP 1.95, HBA 6, HBD 1, PSA 92.37, QED 0.36
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIKey: NQYWPEYUYIJTTM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.46, ALogP 3.12, HBA 8, HBD 1, PSA 102.14, QED 0.39
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(OC)nc32)cc1
InChIKey: VHBVJKCDDRIJCQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.44, ALogP 3.35, HBA 8, HBD 0, PSA 84.06, QED 0.45
Compound (SMILES): O=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)cc1
InChIKey: ONADQZCQXMUNOL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.27, ALogP 1.88, HBA 4, HBD 1, PSA 54.86, QED 0.73
Compound (SMILES): COc1ccc(Br)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c1
InChIKey: SKCLKNKGVPWSNF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.22, ALogP 2.86, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: WYJIJLCDMHQTNJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.24, ALogP 4.49, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(C)(=O)=O)c(N(C)N)n1
InChIKey: KNBWZSDZPYMPJG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 229.31, ALogP 0.41, HBA 5, HBD 1, PSA 76.29, QED 0.59
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)c1
InChIKey: RLEHDENSQLNMJL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.49, ALogP 4.24, HBA 7, HBD 2, PSA 103.19, QED 0.43
Compound (SMILES): O=S1(=O)CC(O)C(Nc2ccccc2Cl)C1
InChIKey: NAQFNWLMABSPOE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.73, ALogP 0.91, HBA 4, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: JHGNZRLRBYOTKT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 1.82, HBA 7, HBD 1, PSA 105.15, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1
InChIKey: KIBXIKYFULWSTA-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 333.42, ALogP 4.17, HBA 5, HBD 0, PSA 47.26, QED 0.42
Compound (SMILES): CCc1nn(C(C)C(=O)Nc2cccc(C)c2C)c(=O)c2cc3occc3n12
InChIKey: BQILMMRYTGHXOW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.54, QED 0.59
Compound (SMILES): CC(C)CCNc1cc(=O)n(C)c(=O)n1C
InChIKey: AFRSVCWIBCSISD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.29, ALogP 0.54, HBA 5, HBD 1, PSA 56.03, QED 0.81
Compound (SMILES): CCc1ccc2nc(N3CCC(C(=O)NCCC(C)C)CC3)sc2c1
InChIKey: RPALAMKDFUPPPY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.54, ALogP 4.24, HBA 4, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CCCC(=O)Nc1nnc(SCc2cc(=O)c3ccc(C)cc3[nH]2)s1
InChIKey: YEZCBRLLUQBRIV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.49, ALogP 3.72, HBA 6, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): COc1cnc(-c2ccccc2)nc1Oc1ccccc1C
InChIKey: HILNRPJBLAEUKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 4.25, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): CC(C)CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1cccs1
InChIKey: FKNAFFINTCJRNF-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 407.34, ALogP 4.4, HBA 6, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2oc(=O)n(Cc3ccccc3)c2c1
InChIKey: HPMZWDYSNDCKBG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.84, ALogP 4.23, HBA 4, HBD 1, PSA 64.24, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: GNDWQUATAISNGY-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.39, ALogP 4.96, HBA 6, HBD 0, PSA 91.81, QED 0.26
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)Nc1cccnc1Cl
InChIKey: LUTVJJLASVXKQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.81, ALogP 2.63, HBA 4, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1
InChIKey: FDSKXWLJFNYGMH-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 21679 nM (pChEMBL 4.659999847412109)
Descriptors: MW 387.82, ALogP 3.72, HBA 6, HBD 0, PSA 82.56, QED 0.43
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ncccc2c1
InChIKey: AQTWMUUOCRXCPX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.34, ALogP 4.19, HBA 3, HBD 0, PSA 50.27, QED 0.49
Compound (SMILES): NC(S)=Nc1nc2ccccc2s1
InChIKey: JCPDRSRFHBJDLV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.3, ALogP 2.17, HBA 3, HBD 2, PSA 51.27, QED 0.43
Compound (SMILES): COc1ccc(OC)c(C(=O)COC(=O)CNC(=O)c2ccccc2)c1
InChIKey: BERCGIUUKRYMOM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.36, ALogP 1.86, HBA 6, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): CCSc1nc2ccccc2[nH]1.Cl
InChIKey: SEEMHQCGYXSBSC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 178.26, ALogP 2.67, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(F)c4)C3)cc2CC1C
InChIKey: RWFSMCMRUFXHPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.54, ALogP 3.16, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): Cc1csc(NC(=O)Cc2c[nH]c3ccccc23)n1
InChIKey: CLLSLEVELIETIF-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 271.35, ALogP 3.11, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccc3)CC1)C(c1cccs1)N(C)C2=O
InChIKey: RLQJCXYPGOSQJQ-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 491.61, ALogP 4.02, HBA 6, HBD 0, PSA 62.32, QED 0.54
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(-c2ccccc2)n1O
InChIKey: KAMMLCAGQVHQQS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.69, ALogP 2.95, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N(CC)CC)c1C
InChIKey: ORCIRTAKETUVOP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 2.29, HBA 3, HBD 1, PSA 62.4, QED 0.83
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)COc3ccccc3)s2)cc1
InChIKey: MARUXOSPMOYWHW-FMIVXFBMSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 367.43, ALogP 3.73, HBA 6, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): [Br-].c1ccc(C[n+]2csc3ccccc32)cc1
InChIKey: KRPUXJPMHKGIRZ-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.32, ALogP 3.24, HBA 1, HBD 0, PSA 3.88, QED 0.59
Compound (SMILES): CC(=O)OC1=C(C#N)Cn2ccc3cccc1c32
InChIKey: FEHRBWAOGBNWOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.25, ALogP 2.45, HBA 4, HBD 0, PSA 55.02, QED 0.72
Compound (SMILES): Cc1[nH]c2c(ccc3cccnc32)c1C
InChIKey: APTDWHWHMIIOLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.25, ALogP 3.33, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): COc1cc(C2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc(OC)c1O
InChIKey: HSYPDCIRBDSNBB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 5.37, HBA 9, HBD 2, PSA 98.62, QED 0.35
Compound (SMILES): CC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: QYYNNHRNRXIHKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.46, ALogP 1.97, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)CON=C1c2ccccc2-c2ccccc21
InChIKey: QKJXAXKNUJCLHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.38, ALogP 3.35, HBA 3, HBD 1, PSA 50.69, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1cc(O)c2c(S(=O)(=O)NC)cccc2c1
InChIKey: HVFCTDHBZZBQRF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.39, ALogP 0.36, HBA 5, HBD 3, PSA 112.57, QED 0.75
Compound (SMILES): Cc1cccn2c(CN(C)C3CCCc4ccccc43)c(C(=O)N3CCOCC3)nc12
InChIKey: LTIGODGNRWBXHN-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 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 418.54, ALogP 3.62, HBA 5, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: OABRKEQNGZWBBC-XPGKHFPBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.57, ALogP 4.19, HBA 5, HBD 2, PSA 93.73, QED 0.42
Compound (SMILES): CC(C)c1ccc(C2NC(S)=NC3=C2C(=O)CCC3)cc1
InChIKey: CSDMWCAJQVLNRG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.43, ALogP 3.75, HBA 3, HBD 2, PSA 41.46, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3)o2)cc1
InChIKey: XLNFILWAHOPORS-XMHGGMMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.43, ALogP 4.98, HBA 5, HBD 1, PSA 92.33, QED 0.36
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1C
InChIKey: QBBRMEYTRDSENZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.48, ALogP 3.54, HBA 4, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CCN1CCN(C(c2ccccc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: RYLLGGAZTIEQES-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.51, ALogP 3.23, HBA 6, HBD 1, PSA 61.85, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIKey: ROXLZOPGHQMLLZ-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.47, ALogP 4.07, HBA 1, HBD 0, PSA 6.25, QED 0.76
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: NVTNJVZQOPGZHW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.49, ALogP 3.47, HBA 7, HBD 1, PSA 94.53, QED 0.61
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIKey: BBEQVVOPUFFILE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.46, ALogP 3.09, HBA 8, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): CCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1
InChIKey: PNBSDNOBGOUXLK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.47, ALogP 5.28, HBA 4, HBD 1, PSA 70.5, QED 0.63
Compound (SMILES): CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCC2
InChIKey: XQWFJBBYHLPXSH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.37, ALogP 3.54, HBA 4, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: HWVOYIXWDDMINY-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 404.49, ALogP 2.39, HBA 6, HBD 0, PSA 85.68, QED 0.56
Compound (SMILES): CCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1ccccn1
InChIKey: PBMMFACWLDDYAE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.7, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CCOc1ccc(NCc2ccccc2OCc2cccc(F)c2)cc1.Cl
InChIKey: MSONGNHIIZFRKZ-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 351.42, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): CC(=O)OC(C)(C)/N=N\c1ccc(Br)cc1
InChIKey: DZWBCPXUHPHPJR-YPKPFQOOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.14, ALogP 3.83, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CSc1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: DDOHBLJYJCOEHB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.42, ALogP 3.27, HBA 4, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CCOC(=O)C(=Cc1ccc(Br)cc1)C(=O)OCC
InChIKey: AFYSUDAWCPZFEQ-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 327.17, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C3c4cccc5cccc(c45)C3NS(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: OXKSCZRCMSYMHX-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 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 511.65, ALogP 4.68, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Fc1ccccc1N1CCN(c2[nH]cnc3nncc2-3)CC1
InChIKey: QRKLUICYAXZGJB-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 298.32, ALogP 1.77, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4ccccc4Cl)c3nc2c1
InChIKey: ZGWOZTCJQJPLQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.78, ALogP 3.52, HBA 6, HBD 1, PSA 83.03, QED 0.6
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCn1ccnc1
InChIKey: MPGUSXRYOMFMCP-VKAVYKQESA-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 414.56, ALogP 3.07, HBA 6, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): CCOC(=O)N1N=C(c2ccc(C)cc2)CC1(O)C(F)(F)F
InChIKey: WRFRKUUPZBLDQT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.28, ALogP 2.81, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1
InChIKey: XOFZUMKTWAGWFJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.55, ALogP 2.51, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCCc2ccccn2)c1
InChIKey: SIVCCINPPNYVHP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.36, ALogP 4.04, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): C[C@@]12CCC3C(CCC4=CC(=O)CC[C@]43C)C1CCC2O
InChIKey: MUMGGOZAMZWBJJ-XRKHFAFPSA-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 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIKey: YTQMQVDBMIQVMB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.89, ALogP 2.77, HBA 3, HBD 2, PSA 82.27, QED 0.83
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: GCJHGEXKCCNJPP-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.47, ALogP 2.67, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1
InChIKey: LHVXRZLZCGJDFM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.43, ALogP 3.68, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): CCOc1ccccc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: HLTAPNXQVJMYCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.44, ALogP 4.91, HBA 6, HBD 1, PSA 73.07, QED 0.52
Compound (SMILES): Cc1cc(C(c2nnnn2Cc2ccccc2)N2CCOCC2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: CGBHIWZGKPBSGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.55, ALogP 3.28, HBA 9, HBD 0, PSA 79.46, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)NN=C(S)Nc1ccccc1
InChIKey: XQCTZGFPBCDRSW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.37, ALogP 2.74, HBA 3, HBD 3, PSA 62.72, QED 0.35