lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: LPFPCWVNHXSBMZ-QFIPXVFZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.45, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N(C)CC(=O)Nc3cccc(C)c3C)ccc21
InChIKey: GVCJCSKWWURLSM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.54, ALogP 2.86, HBA 4, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12
InChIKey: PEFNSGRTCBGNAN-OUJGAGHGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.26
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3cc(C)cc(C)c3)ccc21
InChIKey: TUVQZJACSVZXOC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.61, ALogP 3.74, HBA 4, HBD 2, PSA 95.58, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3c(c4c2C[C@H](c2ccccc2)OC4)CN(S(=O)(=O)c2ccc(C)cc2)CC3)c(C)c1
InChIKey: PAQILVXIODAATK-WJOKGBTCSA-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 540.69, ALogP 5.94, HBA 5, HBD 0, PSA 68.73, QED 0.31
Compound (SMILES): COc1cccc(N2CCN(C(=O)Cn3nc(C)n4c(cc5c(OC)cccc54)c3=O)CC2)c1
InChIKey: KEUGCSUPGAATOT-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 461.52, ALogP 2.32, HBA 8, HBD 0, PSA 81.31, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3C2c2ccc(O)cc2)cc1
InChIKey: XLTSXRYHJRRBHI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.5, ALogP 5.02, HBA 5, HBD 2, PSA 95.52, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1
InChIKey: PRKAENHFSJQPII-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 447.5, ALogP 2.53, HBA 8, HBD 1, PSA 100.27, QED 0.47
Compound (SMILES): O=c1cnc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: JWTKKIJQUFEDJA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.4, ALogP 0.84, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccc(C)cc3)cc(C(F)F)n2)cc1OC
InChIKey: NLQGMNQORLQJCD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.44, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2)nc2nncn12
InChIKey: DFVMZUVKBVHTFI-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 331.38, ALogP 3.41, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C\[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)C(C(C)C)O2)OC1=O
InChIKey: XDHNQDDQEHDUTM-FLYNDAQXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 622.84, ALogP 4.69, HBA 9, HBD 4, PSA 134.91, QED 0.3
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccc(SC)cc3)no2)cc1
InChIKey: QVFBQGSKSNGFCK-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 424.57, ALogP 5.14, HBA 5, HBD 1, PSA 64.36, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1nccc(N(C)C)n1
InChIKey: DMOSLHVQHRHPJD-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.26, ALogP 1.81, HBA 5, HBD 0, PSA 55.05, QED 0.77
Compound (SMILES): COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: IUVSBDNOQQVIJH-CYBMUJFWSA-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 391.43, ALogP 2.53, HBA 8, HBD 0, PSA 84.06, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21
InChIKey: CHHFJJLITISNBJ-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 531.01, ALogP 3.74, HBA 6, HBD 1, PSA 93.41, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3ccc(Cl)cc3)no2)(C(=O)O)CC1
InChIKey: CJEIOHLLURWDLL-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 420.89, ALogP 4.64, HBA 5, HBD 1, PSA 92.87, QED 0.77
Compound (SMILES): Cn1cc(C(=O)NCc2ccccc2Cl)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: WPBAJRSJFGXREP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.01, ALogP 3.69, HBA 5, HBD 1, PSA 88.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CSc2nncn3c2cc2sccc23)cc1F
InChIKey: RSLOBLVENKWSKA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.45, ALogP 4.12, HBA 6, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): CC1CCc2c(sc3nnn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)C1
InChIKey: VECDIMNEUXHMNP-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 388.88, ALogP 3.27, HBA 6, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): O=c1oc2ccccc2c2c1[C@H]1O[C@](c3ccsc3)(Cc3ccccc31)O2
InChIKey: SEGJAJKMRUZQIS-SIKLNZKXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.42, ALogP 4.76, HBA 5, HBD 0, PSA 48.67, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)nc1O
InChIKey: IJQLMDBVAOBTBR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.32, ALogP 3.72, HBA 5, HBD 1, PSA 75.37, QED 0.78
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1
InChIKey: GJBNKFORGMSMQD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.49, ALogP 3.45, HBA 6, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)N2CCOCC2)c1C
InChIKey: QSSLRHOVVRKZCI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 338.36, ALogP 0.82, HBA 6, HBD 1, PSA 97.93, QED 0.82
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCC1)c1cc(O)nc2ccccc12
InChIKey: RXBMNVXOCZQDEE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.41, ALogP 3.1, HBA 5, HBD 2, PSA 78.6, QED 0.74
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3c(C)oc4ncn(CC(C)C)c(=O)c34)CC2)c(C)c1
InChIKey: LPKUBAQBICRQMK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.53, ALogP 3.53, HBA 6, HBD 0, PSA 71.58, QED 0.64
Compound (SMILES): Cc1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccccc2Cl)cc1
InChIKey: FQGBSDWRYDGHIQ-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 337.81, ALogP 4.43, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4F)c3)nc2s1
InChIKey: BPFBRQWNMLFMDU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.49, ALogP 4.02, HBA 8, HBD 1, PSA 102.66, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(CNCc2ccc(Cl)cc2)NC(=O)NC1c1ccccc1
InChIKey: LSIRHLISMIBJTB-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 399.88, ALogP 3.3, HBA 4, HBD 3, PSA 79.46, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)OCC(=O)NCc1ccco1
InChIKey: FITPTPDJHAWSDX-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 319.31, ALogP 1.77, HBA 6, HBD 1, PSA 87, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2cccc(F)c2)n(-c2ccccc2)n1
InChIKey: MFRWIIIGEWXPOT-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.34, ALogP 3.41, HBA 6, HBD 0, PSA 70.42, QED 0.66
Compound (SMILES): CCc1ccccc1NC(=O)C(=O)NCCc1sc(-c2cccc(C)c2)nc1C
InChIKey: FQUCDQGPSWLBID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.54, ALogP 4.29, HBA 4, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HDWPHHGABOYNNL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.47, ALogP 1.69, HBA 4, HBD 1, PSA 83.55, QED 0.88
Compound (SMILES): CC1CCN(S(=O)(=O)c2cc(C(=O)NCCc3ccccc3)n(C)c2)CC1
InChIKey: IEEILEYGZGBIIF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.52, ALogP 2.42, HBA 4, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): COc1cc(C(=O)NC2(C(F)(F)F)C(=O)NC(C)=C2C#N)cc(OC)c1OC
InChIKey: FYUIEIILGXDSCI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.33, ALogP 1.67, HBA 6, HBD 2, PSA 109.68, QED 0.78
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NCc4ccc(Cl)cc4)c(C)n3n2)c1
InChIKey: KOUBDGJSNIJJTD-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 478.98, ALogP 4.93, HBA 6, HBD 1, PSA 77.75, QED 0.39
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc12
InChIKey: WEKRWBOSVSJEHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.56, ALogP 6.02, HBA 3, HBD 1, PSA 43.26, QED 0.39
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cc(C)oc2C)c1
InChIKey: XFCYBYZGAWRCBI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.35, ALogP 3.28, HBA 5, HBD 1, PSA 85.61, QED 0.67
Compound (SMILES): Cc1cccc(Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)c1
InChIKey: JSVDWMNYJSXGRR-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 335.41, ALogP 3.09, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1C
InChIKey: JNHBDAZOMJGJIM-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 427.57, ALogP 4.32, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CCOc1ccccc1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: ACKICCFBKJFYJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.92, ALogP 5.58, HBA 5, HBD 0, PSA 53.35, QED 0.34
Compound (SMILES): COc1cccc(N2C(=O)C(CC(=O)Nc3ccc(Cl)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)c1
InChIKey: NAQVOAOTJSRTAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.93, ALogP 4.44, HBA 6, HBD 1, PSA 97.41, QED 0.47
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-AWEZNQCLSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1
InChIKey: JDDOEAPGAALGRK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.57, ALogP 3.13, HBA 7, HBD 1, PSA 75.42, QED 0.56
Compound (SMILES): CNC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: RJISUAHYVVJPKR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 447.99, ALogP 2.86, HBA 6, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): O=C(NC1CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: MKFCMILGIPRINR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.25, ALogP 4.56, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F
InChIKey: MFIAXBKBJVTQRN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.53, ALogP 2.66, HBA 8, HBD 1, PSA 90.92, QED 0.44
Compound (SMILES): CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccccc2)c1=O
InChIKey: DBVCWGYWWJRCPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.34, ALogP -0.34, HBA 9, HBD 1, PSA 121, QED 0.6
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(CC)C(=O)[C@H]4CC[C@@H]23)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: GCQJHYRUQUAJBL-KHMUMUALSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 643.73, ALogP 2.44, HBA 11, HBD 3, PSA 165.45, QED 0.13
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: QZIGYCAIJNZJEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.59, ALogP 4.52, HBA 5, HBD 1, PSA 92.78, QED 0.45
Compound (SMILES): CCCCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C
InChIKey: VXKVLZMWHBSBRZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.39, ALogP 3.83, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1c(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: MCSJIJZKLQXAGC-IBGZPJMESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.51, ALogP 4.27, HBA 5, HBD 2, PSA 109.75, QED 0.53
Compound (SMILES): CCC(C)Sc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIKey: VCEALGFDYIVCTR-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 393.6, ALogP 6.94, HBA 4, HBD 1, PSA 29.33, QED 0.46
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: XMOFGSWSGOXFPP-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 466.93, ALogP 4.03, HBA 4, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): CCc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIKey: CRQUVHLDDCNNRQ-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 533.42, ALogP 5.26, HBA 4, HBD 2, PSA 88.26, QED 0.23
Compound (SMILES): CN(C(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1)c1ccccc1
InChIKey: BQKDKCRFFSQVTK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.5, ALogP 3.94, HBA 6, HBD 2, PSA 87.22, QED 0.48
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccco3)N3CCCCC3)c2)cc1
InChIKey: VAJRONOMHLMBNN-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  725.2 nM (pChEMBL 6.139999866485596)
Descriptors: MW 497.62, ALogP 4.35, HBA 6, HBD 2, PSA 100.88, QED 0.46
Compound (SMILES): CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OFEIZHWZLCBTHE-NCAIVWQESA-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 513.62, ALogP 1.79, HBA 7, HBD 1, PSA 113.09, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)NCCc2nc3ccccc3n2CCC(C)C)c1
InChIKey: DZYORZVEEBDWQE-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 349.48, ALogP 4.36, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCOC(=O)c1c(N)sc(C)c1-c1ccccc1
InChIKey: SXONDAWSQJWZEO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-OAHLLOKOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: RNOMAJPQAIPWGT-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 311.38, ALogP 2.41, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1
InChIKey: VXFSZWXGIQDUPV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.55, ALogP 2.64, HBA 6, HBD 0, PSA 84.74, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-JTQLQIEISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC[C@@H]1[C@H]2CCCCN3[C@@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIKey: GYOGHROCTSEKDY-WLFKMKKCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.51, ALogP 3.01, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): COC(=O)C/C=C/C(C)C(OCc1cccc(-c2ccccc2)c1)C1CCCCC1
InChIKey: JNZGOIOYRDXORR-PKNBQFBNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.57, ALogP 6.57, HBA 3, HBD 0, PSA 35.53, QED 0.35
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: LPTJDEIDQDLUGO-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 249.2, ALogP 1.81, HBA 5, HBD 0, PSA 78.03, QED 0.47
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OCC4CCCO4)cc32)c1
InChIKey: GTFIWYNXFAOYOV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.57, ALogP 4.32, HBA 6, HBD 0, PSA 89.98, QED 0.49
Compound (SMILES): Cc1ccc(CN(C(=O)COc2ccc(Cl)cc2C)C2CCS(=O)(=O)C2)o1
InChIKey: XTVHLOMZUPOHHV-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 411.91, ALogP 3.14, HBA 5, HBD 0, PSA 76.82, QED 0.73
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)c1
InChIKey: NWSPYLKUZLCPED-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 520.45, ALogP 3.27, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: KWZMOWDZTGVFIV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 469.5, ALogP 1.4, HBA 9, HBD 1, PSA 145.15, QED 0.35
Compound (SMILES): COC(=O)N1CCC2(CCN(C(=O)Nc3cccc(C#N)c3)CC2)CC1
InChIKey: OJHXYZAUTKRBGT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.43, ALogP 3.03, HBA 4, HBD 1, PSA 85.67, QED 0.84
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc21)c1ccccc1Br
InChIKey: GXUYMXXYDUZDMN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.33, ALogP 4.38, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): Cc1c(F)cccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: USVAMCOVUYKJDF-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 380.42, ALogP 3.07, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccc(C)cc1
InChIKey: DJVSZBKBQLBXHW-CYPXAJCBSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 514.59, ALogP 3.08, HBA 9, HBD 1, PSA 130.71, QED 0.44
Compound (SMILES): CSc1ccccc1NC(=O)COC(=O)CSc1ccc(C)cc1
InChIKey: HXKXTJLPBRHEFV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.49, ALogP 3.99, HBA 5, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc5c(c4)OCCO5)n3n2)cc1
InChIKey: AACSWPKJBKRNAM-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 472.55, ALogP 2.76, HBA 9, HBD 1, PSA 104.05, QED 0.44
Compound (SMILES): CN(C)c1ccc(CNC(=O)C2COc3ccccc3C2)cc1
InChIKey: WYHQHRAQXUYQPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.4, ALogP 2.62, HBA 3, HBD 1, PSA 41.57, QED 0.94