lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: RJEYQHGPRNUFIC-FKHNWUCXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.64, ALogP 4.18, HBA 6, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): CCC(=O)N1CCc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21
InChIKey: WOJNURADHULYGP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.39, ALogP 2.79, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): CCOCCCN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIKey: WFNXWZNODXBHMI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.89, ALogP 2.88, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3ccccc3n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c23)cc1OC
InChIKey: XSHMNXRRPCGVCD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.54, ALogP 4.39, HBA 8, HBD 0, PSA 79.76, QED 0.36
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(-c2onc(C)c2C)ccc1OC
InChIKey: VLQQVQUOEIHPEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.47, ALogP 4.18, HBA 5, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccs2)cc1
InChIKey: CQNKSCWPAYUUMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.59, ALogP 4.91, HBA 6, HBD 1, PSA 88.18, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(CNC(=O)Nc3ccccc3)c(C)o2)cc1
InChIKey: RWZYZCHZZDNADA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 337.38, ALogP 3.98, HBA 4, HBD 2, PSA 76.39, QED 0.74
Compound (SMILES): CSc1cccc(NC(=O)COC(=O)c2ccccn2)c1
InChIKey: FNOWWRMYARKXNJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.36, ALogP 2.6, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(COC(=O)c2c(OC)cccc2OC)NC(=O)NC1C
InChIKey: OHLCQEGBSDANAZ-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 378.38, ALogP 1.38, HBA 7, HBD 2, PSA 112.19, QED 0.69
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)SCc1ccccc1
InChIKey: UTNXTRJJCIJMJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.79, ALogP 4.34, HBA 2, HBD 0, PSA 17.07, QED 0.83
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: MRHVDNSGLUAOGC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.42, ALogP 5.63, HBA 2, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)[O-])CC[C@@]4(C)[C@H]3CC[C@]21C.[Na+]
InChIKey: QQVJEIZJHDPTSH-UQXHHSMGSA-M
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 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): COc1ccc2c(c1)OC1(O)COc3cc(OC)c(OC)cc3C1=C2
InChIKey: WEJZLJFKUYPPDV-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 342.35, ALogP 2.73, HBA 6, HBD 1, PSA 66.38, QED 0.93
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)CS3)cc1OC
InChIKey: NDIGBDXYVAYKTP-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 497.02, ALogP 4.97, HBA 5, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): Cc1ccc(CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: OXJPLXDLZUEDMK-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 309.32, ALogP 2.53, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): COc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2cc(C)ccc2O3)cc1
InChIKey: JKGOWNVXVLTHFX-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.59, ALogP 5.26, HBA 6, HBD 0, PSA 64.55, QED 0.3
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: LBEVVRZMSADXLM-UHFFFAOYSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 2 (strain D39 / NCTC 7466)
UniProt: Q9FD53
Assay: PUBCHEM_BIOASSAY: Screening for Inhibitors of the Mevalonate Pathway in Streptococcus Pneumoniae - DPM-DC - Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 549, 556, 550, 557, 555, 1000, 539 ]
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 354.48, ALogP 4.31, HBA 4, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)NCc4ccc(OC)cc4OC)cc3c2=O)cc1
InChIKey: RUBRITOUOBMKRK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 473.53, ALogP 3.71, HBA 7, HBD 1, PSA 91.68, QED 0.42
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: QZLIDEBYPOWTHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 539.64, ALogP 3.02, HBA 8, HBD 2, PSA 144.58, QED 0.38
Compound (SMILES): COc1ccccc1-c1sc2cc3c(cc2c1C#Cc1cncn1C)OCO3
InChIKey: JHFZIOXMCPUGLO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.45, ALogP 4.44, HBA 6, HBD 0, PSA 45.51, QED 0.48
Compound (SMILES): CCOc1ccccc1N(C)C(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: UCQPPUJRVFXECD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.55, ALogP 5.2, HBA 4, HBD 0, PSA 62.74, QED 0.54
Compound (SMILES): CCN(C(=O)C(C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1
InChIKey: HLXVCLGTBGSJTO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.61, ALogP 2.55, HBA 6, HBD 0, PSA 73.82, QED 0.61
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: HLNIWZSENNIGEJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 431.54, ALogP 3.65, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): CCc1nnc(SCc2ccc(F)cc2Cl)c2cc3sc(C)cc3n12
InChIKey: ZBWAGDTZVCBJRO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.92, ALogP 5.9, HBA 5, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: OZHJRRJWXFGVAF-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 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIKey: ABPKVBWPJIFGCK-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.51, ALogP 1.95, HBA 5, HBD 3, PSA 113.6, QED 0.59
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O
InChIKey: JBUXABQWKLBNRL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 489.55, ALogP 1.59, HBA 7, HBD 2, PSA 130.73, QED 0.55
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2ccc(Br)cc2s1
InChIKey: DNRIPVKQMNEYOC-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 445.75, ALogP 4.12, HBA 5, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): Cc1cccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(CC(=O)N3CCCC3)c2=O)c1
InChIKey: UUGAYVSXXNWOGJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 430.51, ALogP 2.88, HBA 6, HBD 0, PSA 69.24, QED 0.5
Compound (SMILES): COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1OC
InChIKey: UZRJRZXGUYBCGF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.44, ALogP 3.18, HBA 8, HBD 2, PSA 112.55, QED 0.69
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIKey: IDXDMWAXWZTZQZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.84, ALogP 1, HBA 5, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: MSXWUHMUMOARQY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.39, ALogP 2.87, HBA 7, HBD 2, PSA 111.86, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)C1
InChIKey: AKJBKEYXIXMOKG-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 424.48, ALogP 3.53, HBA 6, HBD 0, PSA 69.36, QED 0.59
Compound (SMILES): COc1ccccc1CNc1nc2nc(C)c(Cl)c(C)n2n1
InChIKey: BGBYMUIDOLPQFB-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 317.78, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1
InChIKey: LXVJSAUZIZXMTA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  6408.49 nM (pChEMBL 5.192999839782715)
Descriptors: MW 424.5, ALogP 3.71, HBA 5, HBD 2, PSA 118.57, QED 0.52
Compound (SMILES): COc1ccc(Nc2cc(C)c3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3n2)cc1
InChIKey: MVKXUHZULDBWQY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.92, ALogP 6.13, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(OC)c1O
InChIKey: XNVQAICAHZDMGD-QPEQYQDCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.78, ALogP 2.52, HBA 5, HBD 2, PSA 88.1, QED 0.63
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)Nc2csc3c2CCCC3)c1
InChIKey: XHHSCNALBXIYOQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.85, ALogP 5.23, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c1
InChIKey: PRBKCWUHZTUSSJ-CMDGGOBGSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.47, ALogP 2.14, HBA 7, HBD 2, PSA 128.45, QED 0.47
Compound (SMILES): CCOc1c(Cl)cc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1Cl
InChIKey: WFPYRKJDBORZLX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.36, ALogP 5.89, HBA 4, HBD 0, PSA 45.92, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1
InChIKey: HEPPKWMNPRYBGC-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 451.59, ALogP 4.49, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCCCCC3)c2C)cc1
InChIKey: ZJJBHBBIQHQBHO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.58, ALogP 2.7, HBA 7, HBD 0, PSA 98.57, QED 0.68
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(C)oc2n1
InChIKey: ZRVINICYYKCSMU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 455.95, ALogP 3.29, HBA 7, HBD 0, PSA 74.94, QED 0.6
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1c(F)cccc1F
InChIKey: BMFPNOIAOGDDNS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
InChIKey: FHPQTVALUVFIMC-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 345.38, ALogP 1.77, HBA 6, HBD 0, PSA 92.52, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2ccccc2)cc1C
InChIKey: SGQOKDDAMUOERE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 383.47, ALogP 3.84, HBA 4, HBD 1, PSA 76.38, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: NLTOTXGRLOTCAI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 478.5, ALogP 4.83, HBA 6, HBD 1, PSA 84.42, QED 0.55
Compound (SMILES): COC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1CCC2
InChIKey: XIGSYLHNIKJBJF-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 373.47, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c3ccccc32)cc1
InChIKey: DICPRCYIFCWNOF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 576.65, ALogP 4.49, HBA 7, HBD 2, PSA 111.43, QED 0.25
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: XAKNDPNXVAJZOT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.49, ALogP 5.08, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)[nH]c2-c2ccccc2)cc1OC
InChIKey: IMGZMRJJGDNWCY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.57, ALogP 5.8, HBA 5, HBD 2, PSA 76.24, QED 0.33
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)c3ccc(Cl)cc3)cc21
InChIKey: LBMKNXBOCAYNLG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.91, ALogP 5.72, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): COCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIKey: YHKGDZBNDTWIBK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.03, ALogP 4.41, HBA 5, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c1
InChIKey: ZYTAWAQRVZVUPO-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 390.46, ALogP 5.23, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): O=S1(=O)NC(C2CC2c2ccccc2)CCO1
InChIKey: GBLRHRQDLYBFLH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.32, ALogP 1.41, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(C)=O)cc1
InChIKey: GRFSMDRNHGETKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.05, ALogP 4.95, HBA 6, HBD 2, PSA 106.2, QED 0.3
Compound (SMILES): CO[C@@H](COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O
InChIKey: SHHKQEUPHAENFK-VIFPVBQESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.33, ALogP -0.59, HBA 7, HBD 1, PSA 101.71, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XFAPDRSXCSXWBJ-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 491.97, ALogP 3.71, HBA 6, HBD 0, PSA 83.72, QED 0.52
Compound (SMILES): CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)CC1
InChIKey: WCHQHJDZAGBALJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.57, ALogP 3.74, HBA 6, HBD 1, PSA 73.1, QED 0.59
Compound (SMILES): COc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2C)cc1
InChIKey: DVITUKJKEPTQAE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.48, ALogP 5.04, HBA 5, HBD 1, PSA 48.31, QED 0.46
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(OC)nc32)cc1
InChIKey: JEURQJHCDAVPKS-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 388.43, ALogP 2.98, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccc(-c4ccc(Cl)cc4)o3)cc2[nH]1
InChIKey: KKMLQLYDCYSQHK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.78, ALogP 4.38, HBA 3, HBD 3, PSA 73.82, QED 0.52
Compound (SMILES): CC(C)c1ccc(NC(=O)CS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: GQZFRYCJLXGLDB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.48, ALogP 3.23, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C
InChIKey: HFLRCGAIZWZDHK-WEGMGINNSA-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 474.44, ALogP 4.18, HBA 5, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cn2)cc1
InChIKey: KJWWGIYKPKFVQU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.48, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIKey: XNZAJSYJQCIRJV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.6, ALogP 3.23, HBA 6, HBD 2, PSA 128.25, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIKey: DUBJDPSFMBDBGT-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.43, ALogP 4.31, HBA 5, HBD 1, PSA 61.08, QED 0.55
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3cccc(C)c3)ccc21
InChIKey: USXFTZRBSBYOQF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.59, ALogP 3.43, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)cc1Cl
InChIKey: YTCNUURTOGIHPC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 567.45, ALogP 6.25, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): CCCCC1CCC(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccc(F)cc2)CC1
InChIKey: CQTDRVHHPKDWQK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.57, ALogP 6, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3cc(OC)ccc3OC)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: DGTDBMIYXXLVBX-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 546.58, ALogP 4.3, HBA 9, HBD 1, PSA 114.32, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(CC(=O)NCc3ccc(Cl)cc3Cl)CC2)c1C
InChIKey: BAPHLIRMJFVSPM-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 463.41, ALogP 3.48, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): COc1ccc(C2Cc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: OGIZHRVISOYPMH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 506.6, ALogP 6.17, HBA 4, HBD 1, PSA 67.87, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccccc2)c1
InChIKey: COXNSBPRPGWWPC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.4, ALogP 4.15, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: ULWZUPXJIPPETF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.44, ALogP 2.67, HBA 7, HBD 0, PSA 75.35, QED 0.49
Compound (SMILES): Cc1ccc(N2CC(NC(=O)CCc3ccccc3)CC2=O)cc1C
InChIKey: CJAZFSAXUYCQEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.44, ALogP 3.16, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1c(C)n(C)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIKey: MXQZNQYHTCXGJO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.85, ALogP 4.42, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ccccn12
InChIKey: MJCOHADBDGBZFS-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 384.48, ALogP 4.89, HBA 5, HBD 1, PSA 41.8, QED 0.54