lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1
InChIKey: RDSFPZAAUOHFSZ-SUVHSNFVSA-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 515.61, ALogP 5.08, HBA 6, HBD 1, PSA 97.83, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: YGUQCFCRSFEDHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2.75, HBA 5, HBD 1, PSA 65.26, QED 0.8
Compound (SMILES): Cc1cc(C)c2c(N)c(S(=O)(=O)c3ccccc3)sc2n1
InChIKey: UEHDDFIWOAZFQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.42, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)s1
InChIKey: ABSCDJBZRCWAFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.42, ALogP 3.41, HBA 3, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIKey: DZNLEVZJWYVIGS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.45, ALogP 2.89, HBA 6, HBD 0, PSA 85.15, QED 0.53
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3F)CC2)cc(OC)c1O
InChIKey: KSNVNEBRVGXBPU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.4, ALogP 2.87, HBA 5, HBD 1, PSA 45.17, QED 0.9
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Cn1c(=O)c(-c2cc(C)ccc2NC(C)=O)nc2ccccc21
InChIKey: AYVIDEIFNWMKPU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.58, ALogP 5.09, HBA 5, HBD 2, PSA 93.09, QED 0.38
Compound (SMILES): CCOc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccco1
InChIKey: YLKCOZWAUYCKGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.35, ALogP 4.19, HBA 4, HBD 0, PSA 44.37, QED 0.66
Compound (SMILES): CCc1ccc(N2C(=O)c3sc4nnc(-c5ccccc5)c(=O)n4c3C2=O)cc1
InChIKey: UZPXTJQGCSSNCT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.44, ALogP 3.18, HBA 7, HBD 0, PSA 84.64, QED 0.49
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: DTJBRWUBZRZZOJ-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 402.47, ALogP 1.65, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(C)s1
InChIKey: LCWHWYSPDUIODF-NEBZKDRISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.43, ALogP 2.33, HBA 5, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1.Cl
InChIKey: SEMFWFZGNZOWMF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.5, ALogP 2.66, HBA 5, HBD 2, PSA 94.74, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c([N+](=O)[O-])c1
InChIKey: JBXTZRPOFLDERS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.34, ALogP 2.6, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Cc1ccccc1)c1oc2ccccc2c1COc1ccccc1
InChIKey: WGBQGQISGUCSPH-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 433.51, ALogP 6.85, HBA 3, HBD 1, PSA 51.47, QED 0.31
Compound (SMILES): CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO
InChIKey: OVGPSTMSQDBZRQ-HFMPRLQTSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7450 nM (pChEMBL 5.127999782562256)
Descriptors: MW 401.55, ALogP 4.16, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4ccc(C)cc4)C(C)C3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: RWJOUIKGBOJYBD-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 477.61, ALogP 4.33, HBA 6, HBD 0, PSA 64.01, QED 0.53
Compound (SMILES): CCc1ccc2nc(O)c(C3C(C#N)=C(N)Oc4c3ccc3cccnc43)cc2c1
InChIKey: CZMDPSYGJSHWDV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 12027.93 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.43, ALogP 4.27, HBA 6, HBD 2, PSA 105.05, QED 0.53
Compound (SMILES): CCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIKey: OPNSQROIYSQIMR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.55, ALogP 3.76, HBA 8, HBD 1, PSA 145.39, QED 0.59
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nc(-c2cccs2)cs1
InChIKey: IAIWTKHQTLQQMR-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 350.85, ALogP 4.54, HBA 5, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CCC1SC2=NC(C)=C(C(=O)OCC(C)C)C(/C=C/c3ccccc3OC)N2C1=O
InChIKey: PTZIATKZCRQFCP-VAWYXSNFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.55, ALogP 4.27, HBA 6, HBD 0, PSA 68.2, QED 0.61
Compound (SMILES): CCOc1cnc(-c2c(-c3c(Cl)cccc3Cl)noc2C)o1
InChIKey: CZBJFGOAKQCYCO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.18, ALogP 5.01, HBA 5, HBD 0, PSA 61.29, QED 0.67
Compound (SMILES): CN(C)c1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: FLEAEGYJLVDCMW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.25, ALogP 3.23, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: IMVHJZFTAOUMPD-DYVFJYSZSA-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 381.43, ALogP 1.62, HBA 5, HBD 3, PSA 88.69, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=C(CC(C)C)CC(C)C)cc2)cc1
InChIKey: DRBAGKPKHGOLGH-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.64, ALogP 4.99, HBA 4, HBD 1, PSA 78.84, QED 0.4
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2ccccc21
InChIKey: ARZSKIVOLYRUNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.38, ALogP 0.07, HBA 7, HBD 0, PSA 82.77, QED 0.76
Compound (SMILES): O=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1
InChIKey: VSNLGZJCMQXKOZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.19, ALogP 4.57, HBA 2, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): c1coc(C2=Nc3cccc4cccc(c34)N2)c1
InChIKey: XBUZJCSOVOHHJC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.26, ALogP 3.94, HBA 3, HBD 1, PSA 37.53, QED 0.69
Compound (SMILES): O=C(NCNC(=O)c1ccccc1)c1ccccc1
InChIKey: IOSFAIUBCYDISE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.29, ALogP 1.8, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(C)c1ccc(C2NC(S)=NC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: WNPBSGWESYAPOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.48, ALogP 4.38, HBA 3, HBD 2, PSA 41.46, QED 0.79
Compound (SMILES): CCCC/C(C)=C/[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: ODYSAWYGZWJOPM-VYNOCKSYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.51, ALogP 6.38, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): N#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIKey: JKCXKKQMJDQELM-PDGQHHTCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.88, ALogP 6.03, HBA 3, HBD 1, PSA 57.82, QED 0.31
Compound (SMILES): Cc1csc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)n1
InChIKey: TYSJDLJCTIMZDZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 12034 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.46, ALogP 2.68, HBA 9, HBD 1, PSA 97.96, QED 0.53
Compound (SMILES): O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: KCTVFQLEIJFNLZ-NDUUIVGLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.34, ALogP 4.08, HBA 4, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccnc1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIKey: JJQVFBQSJCZUGQ-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 333.76, ALogP 3.58, HBA 6, HBD 1, PSA 97.6, QED 0.58
Compound (SMILES): CCc1ccc(CNC(=O)Cn2nc(C)c3nn(-c4ccc(Cl)cc4)c(C)c3c2=O)cc1
InChIKey: LMTBTCPVQSCWNM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.94, ALogP 3.73, HBA 6, HBD 1, PSA 81.81, QED 0.49
Compound (SMILES): CCOC(=O)COn1c(=O)c[n+]([O-])c2ccccc21
InChIKey: VMQXMGIQULYKKC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.24, ALogP -0.37, HBA 6, HBD 0, PSA 84.47, QED 0.43
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl
InChIKey: AVKVIDQMZOSMPL-ZSOIEALJSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.87, ALogP 3.5, HBA 7, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): COC(=O)C1(CC(C)C)C=C2C(=C(C(C)C)C(=O)C2C)CN1
InChIKey: KOTUBKRFOASNRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.42, ALogP 2.65, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): Cc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1N
InChIKey: BKZZLFIIADLHJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.48, ALogP 3.22, HBA 7, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: CYEMIMMTGPTHSJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.92, ALogP 2.45, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): c1ccc2c(c1)nnn1c3ccccc3nc21
InChIKey: KPCXPWQRKNQBMW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 220.24, ALogP 2.43, HBA 4, HBD 0, PSA 43.08, QED 0.46
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: MTTDHCDVORZJPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.41, ALogP 2.06, HBA 7, HBD 1, PSA 100.16, QED 0.7
Compound (SMILES): COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIKey: HWEWRECTQFLKFW-NTEUORMPSA-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 382.37, ALogP 2.38, HBA 6, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): C/C(=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1)N(C)C
InChIKey: NBRYKMCQPHIWOQ-LGMDPLHJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.38, ALogP 3.18, HBA 5, HBD 0, PSA 79.05, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccnc2)c(C)c1
InChIKey: ZNRIFCQCXJFMKU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  77340 nM (pChEMBL 4.111999988555908)
Descriptors: MW 283.38, ALogP 3.49, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1
InChIKey: OAVQZZQHOLUQNB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.87, ALogP 5.47, HBA 4, HBD 2, PSA 80.57, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)no1
InChIKey: HXKKDGWPTFAINJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.37, ALogP 1.89, HBA 6, HBD 1, PSA 94.2, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: AXKGKRKYJLUJOD-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 361.34, ALogP 4.94, HBA 3, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br
InChIKey: MHPZZZZLAQGTHT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.23, ALogP 1.78, HBA 4, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): CCOc1ccccc1-c1nnc(S)o1
InChIKey: VTXLLACKNPVAJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.27, ALogP 2.42, HBA 5, HBD 1, PSA 48.15, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1nnc(O)c2ccccc12
InChIKey: COHPYRNMYRVVST-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 309.28, ALogP 2.32, HBA 6, HBD 2, PSA 93.57, QED 0.75
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: DEAURHCATALVPR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.37, ALogP 2.33, HBA 6, HBD 2, PSA 89.87, QED 0.47
Compound (SMILES): COc1cc(C=O)ccc1OCCOc1ccccc1[N+](=O)[O-]
InChIKey: RVEGKLSDVVQADH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.3, ALogP 2.87, HBA 6, HBD 0, PSA 87.9, QED 0.32
Compound (SMILES): O=S1(=O)N=C(N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: YHFJYMWLRGMVOH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.44, ALogP 1.95, HBA 4, HBD 0, PSA 52.98, QED 0.84
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: NNYRRVMAQBTSTA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.18, ALogP 4.56, HBA 4, HBD 1, PSA 60.06, QED 0.68
Compound (SMILES): CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2
InChIKey: OTXZAXWDXCBXPR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.53, ALogP 4.93, HBA 5, HBD 1, PSA 82.85, QED 0.66
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1
InChIKey: BHSTUKGNWRFEOR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.57, ALogP 2.56, HBA 8, HBD 3, PSA 157.44, QED 0.45
Compound (SMILES): CC12CCC(C(=O)Nc3nccs3)(OC1=O)C2(C)C
InChIKey: LDMDAAHFBYBXLP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.35, ALogP 2.2, HBA 5, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: VLMRMMBFKKBUNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1ccc2nc(NC3=NC(=O)C(CC(=O)O)N3)nc(C)c2c1
InChIKey: OHBOLJGIJSNQJX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.32, ALogP 0.99, HBA 6, HBD 3, PSA 116.57, QED 0.77
Compound (SMILES): CN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1
InChIKey: UZYMIKGSXDGGFC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 501.4, ALogP 3.88, HBA 5, HBD 1, PSA 79.2, QED 0.39
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(C=O)cc2)cc1
InChIKey: MZDSEIRRZDSIKG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.45, ALogP 4.92, HBA 5, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1C
InChIKey: BPKAIDOAJPDWJW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.55, ALogP 4.97, HBA 8, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): CCCCCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CKLBEZKNLHWJMH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.49, ALogP 2, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): CCOC(=O)CN1C(=O)COc2ccc(Cl)cc21
InChIKey: NZGHBJWHNJXJHE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.68, ALogP 1.63, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2nc3nonc3nc2Nc2cccc(C)c2C)n1
InChIKey: ISOZWUDENWWHCX-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 335.37, ALogP 3.18, HBA 8, HBD 1, PSA 94.55, QED 0.61
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1
InChIKey: PQMQFSAVXGKIQE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.4, ALogP 2.99, HBA 6, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2
InChIKey: JBVWTGRQSWPVFR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.74, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1ccccc1NCc1cccn1-c1nnc(N2CCOCC2)s1
InChIKey: PKSFNHXZQIRIAE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.47, ALogP 3.09, HBA 7, HBD 1, PSA 55.21, QED 0.76
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1cscn1
InChIKey: MMIFDIRUASRLFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.56, ALogP 2.98, HBA 6, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c2ccc(F)cc2)cc1
InChIKey: IEJTURIYZZEQKG-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 467.5, ALogP 5.35, HBA 6, HBD 0, PSA 68.46, QED 0.33
Compound (SMILES): O=C(O)CCn1[nH]c(=O)ccc1=O
InChIKey: PJMGVDKZHXIURV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 184.15, ALogP -0.99, HBA 4, HBD 2, PSA 92.16, QED 0.63
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2ccccc2c1
InChIKey: BCQQHBSOPLVZGY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.29, ALogP 3.99, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)cc2oc1=O
InChIKey: ODZQJTCXIUBJQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.38, ALogP 1.05, HBA 7, HBD 0, PSA 95.28, QED 0.57
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)NC3CCCC3)c(=O)c2cc1OC
InChIKey: RNCMHNRADWVJNX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.4, ALogP 1.16, HBA 6, HBD 2, PSA 102.42, QED 0.8
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: VDQABAZBVOQMHF-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 385.49, ALogP 3.27, HBA 5, HBD 2, PSA 63.16, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccco1
InChIKey: RSPQLIKJLRHLOT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.31, ALogP 4.1, HBA 2, HBD 1, PSA 42.24, QED 0.6
Compound (SMILES): COC(=O)C1=C(NC(=O)c2ccccc2C)CCS1
InChIKey: KUPZMRRGAPZGEP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.35, ALogP 2.25, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(Nc1nnc(CC(=O)N2CCOCC2)s1)C1COc2ccccc2O1
InChIKey: PUSUKYPNGXIDPO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.42, ALogP 0.72, HBA 8, HBD 1, PSA 102.88, QED 0.82
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1
InChIKey: KMLJFXVJUCONBM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.4, ALogP 2.97, HBA 6, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): COc1cc(OC)cc(OC)c1
InChIKey: LKUDPHPHKOZXCD-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 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 168.19, ALogP 1.71, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): c1ccc(C2CO2)cc1
InChIKey: AWMVMTVKBNGEAK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 120.15, ALogP 1.76, HBA 1, HBD 0, PSA 12.53, QED 0.51
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)Oc4ccccc4)C3)C2)cc1
InChIKey: DQMIAVFBQMCSQL-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.47, ALogP 4.05, HBA 4, HBD 0, PSA 56.57, QED 0.81
Compound (SMILES): CN(C(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: YAOKHVRUKIBLAD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.38, ALogP 3.12, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1
InChIKey: VVDQTPVCIBWQID-UVTDQMKNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.95, ALogP 1.82, HBA 6, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(O)nc2cc1C
InChIKey: HKEAGBXOSPBYHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.59, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)NCc2nnc(S)n2-c2ccc(Br)cc2)cc1
InChIKey: OWTGVPHTJVFXJZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.33, ALogP 3.19, HBA 6, HBD 2, PSA 69.04, QED 0.59
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1
InChIKey: UETLLLUUABRGHR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.38, ALogP 4.28, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): CCCc1cc(Nc2cccc(OC)c2)n2ncnc2n1
InChIKey: SOUWBNBZAMLAES-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.34, ALogP 2.83, HBA 6, HBD 1, PSA 64.34, QED 0.78