lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCC1NC(=O)NC(=O)CCl.Cl
InChIKey: LGGBQQHRZWXYOQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.71, ALogP 1.63, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccccc1
InChIKey: SFVOCPJKYNOLPR-ZSOIEALJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.35, ALogP 3.7, HBA 4, HBD 1, PSA 86.49, QED 0.87
Compound (SMILES): CCc1nc(N2CCC(C)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: JEALIGUCDJJFRY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.39, ALogP 4.17, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(N)s1
InChIKey: PKXIAJTXTNKASF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.57, ALogP 4.14, HBA 9, HBD 2, PSA 107.2, QED 0.42
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-HLLBOEOZSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CCCCC1(C)N=C(S)N2N1C(S)=NC2(C)CCCC
InChIKey: RDNFFQNLAUZJTP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.52, ALogP 3.92, HBA 4, HBD 2, PSA 31.2, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1
InChIKey: NHYMUMWTDBCOOF-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 3.58, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC1CCC2C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)C2C1
InChIKey: RJHNCKCYNUVAMZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.6, HBA 3, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): C=CCn1c(S)nnc1-c1c(C)nc2cc(C)ccn12
InChIKey: JQCSBRXVQFKSAI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.38, ALogP 2.68, HBA 6, HBD 1, PSA 48.01, QED 0.59
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O
InChIKey: ZULBKXYQNMBEJG-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.3, ALogP 3.59, HBA 7, HBD 3, PSA 134.04, QED 0.21
Compound (SMILES): O=c1c2c(-c3ccc([N+](=O)[O-])cc3)csc2nc2n1CCC2
InChIKey: QIASRLUWHFIQNJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.34, ALogP 2.98, HBA 6, HBD 0, PSA 78.03, QED 0.54
Compound (SMILES): COc1ccccc1CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: DRYYFDPKELQQFE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 4.22, HBA 6, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)N1CCc1ccccc1
InChIKey: WOSAYRWMMHFUKG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.77, ALogP 3.3, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1
InChIKey: CPMQRJPTTLKPAK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 18282.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 489.62, ALogP 2.63, HBA 7, HBD 0, PSA 105.47, QED 0.55
Compound (SMILES): CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)cc12.Cl
InChIKey: SOSYXINOWQRFOZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.34, ALogP 4.11, HBA 6, HBD 1, PSA 63.93, QED 0.58
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(OC)cc4)cc23)cc1
InChIKey: NZTULZNHJRQSHX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 520.59, ALogP 6.76, HBA 6, HBD 1, PSA 78.91, QED 0.23
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCCC4)ccc2C)c(C)c1
InChIKey: PHFCEQZGCTWFBI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.62, ALogP 5.61, HBA 4, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccccc1
InChIKey: IGDOAXDUJOEUBU-FOCLMDBBSA-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 412.43, ALogP 5.35, HBA 6, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): CCCOc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: SFOWVXGRGNFIHI-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.38, ALogP 2.05, HBA 7, HBD 2, PSA 114.08, QED 0.89
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: SFXVZNHMVKVIOO-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 428.95, ALogP 4.07, HBA 6, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)c1ccc(O)cc1O
InChIKey: ZDTYYXLZABVGDD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.68, ALogP 3.32, HBA 3, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): CCCCCCCCNc1ncnc2ccccc12
InChIKey: SUSULHXCDDVZDI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.38, ALogP 4.4, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3oc4ccccc4c3cc2O)c1
InChIKey: IWWAOEHIGYWDRA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.37, ALogP 4.56, HBA 5, HBD 2, PSA 80.93, QED 0.56
Compound (SMILES): Nc1ccc(C(=O)OCc2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: NSAYEUKNGVRKSB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 3.66, HBA 4, HBD 2, PSA 81, QED 0.45
Compound (SMILES): O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccco1
InChIKey: SVURTZNGMAAWNP-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 338.75, ALogP 3.92, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): NC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: QGHLVYKZHXHMCA-CLFYSBASSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.37, ALogP 2.81, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nn2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: YDIIJLPDXGZSMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.43, ALogP 2.1, HBA 7, HBD 1, PSA 87.26, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)cc1
InChIKey: HIIBGIFMTGTVPU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.61, ALogP 5.38, HBA 7, HBD 1, PSA 86.84, QED 0.32
Compound (SMILES): Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1
InChIKey: OBXJBYRBSPQDSP-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 414.51, ALogP 3.7, HBA 7, HBD 1, PSA 85.36, QED 0.45
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIKey: VMRMNYUJESQTOO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.41, ALogP 3.31, HBA 8, HBD 0, PSA 82.52, QED 0.51
Compound (SMILES): Cc1cccc2sc(NC(=O)C3c4ccccc4Oc4ccccc43)nc12
InChIKey: HVELMGFBVFHJIR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.45, ALogP 5.48, HBA 4, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C
InChIKey: GAHQFNDOSBCDJM-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)c1nc2ccccc2s1
InChIKey: YBBITEUFVRDJFO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.31, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: SVJZWGPKOPDSOL-SFQUDFHCSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  49846 nM (pChEMBL 4.302000045776367)
Descriptors: MW 486.55, ALogP 4.02, HBA 6, HBD 2, PSA 110.16, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ccccn3)n2)c1
InChIKey: CIPZTVWSXBUVQO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.38, ALogP 3.91, HBA 5, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)o1
InChIKey: UVTLQYLBIYMCDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.44, ALogP 5.63, HBA 4, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): O=C(CCn1ccc2ccccc21)Nc1ccc(N2CCOCC2)cc1
InChIKey: OQBUJZIRZXUAAQ-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 349.43, ALogP 3.51, HBA 4, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cc1ccc(C)c(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: BGHBELBDICDOAD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.48, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Cl
InChIKey: RITDXXBMPCGLFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.76, ALogP 4.36, HBA 4, HBD 1, PSA 60.7, QED 0.77
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21
InChIKey: MFHVDJWVQFUXAH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 2.91, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): Br.C=CCN1C(c2ccc(Br)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: STAVKLXYPVXGRT-SIZUISDESA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 547.48, ALogP 5.29, HBA 8, HBD 0, PSA 70.21, QED 0.31
Compound (SMILES): ONc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F
InChIKey: VWCLOAHMUSKHSW-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 312.17, ALogP 3.11, HBA 5, HBD 2, PSA 62.97, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1
InChIKey: CDXJELGQIMSWOQ-RMKNXTFCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.34, ALogP 3.96, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: QOZKTDNSGKLGOC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.5, ALogP 5.89, HBA 3, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): CCn1c2c(c3cc(OCC(C)C)ccc31)CCCC2=O
InChIKey: FZLYKFUMUJEPAX-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 285.39, ALogP 4.22, HBA 3, HBD 0, PSA 31.23, QED 0.84
Compound (SMILES): CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1sccc1C#N
InChIKey: GUMZBQAQADQNLX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.47, ALogP 2.25, HBA 8, HBD 2, PSA 121.43, QED 0.61
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1OC
InChIKey: UXANYJQFQFBTRR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.45, ALogP 5.03, HBA 5, HBD 0, PSA 66.01, QED 0.32
Compound (SMILES): NC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: SWGSNYQISNHHMF-JYRVWZFOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.32, ALogP 0.95, HBA 6, HBD 3, PSA 134.74, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1
InChIKey: BRJJFXGRPIFTKK-BTIIJPOSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.59, ALogP 6.61, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1N1CCCC1
InChIKey: YDCFUQGYWYZIJT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.27, ALogP 2.95, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Cc2ccc(NS(=O)(=O)CC)cc2)cc1
InChIKey: MVLYSBYAJPLNHC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.51, ALogP 2.8, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)CC1
InChIKey: JEYAABFEDXPSPW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=C1CSC(=O)N1
InChIKey: ZXFPGFBEAAFTOL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.35, ALogP 3.31, HBA 4, HBD 2, PSA 61.69, QED 0.86
Compound (SMILES): CCCCCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIKey: TWNCXDMCQKESMR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.56, ALogP 5.13, HBA 7, HBD 0, PSA 53.46, QED 0.29
Compound (SMILES): COc1cccc(COC(=O)c2nn(-c3ccccc3)nc2N)c1
InChIKey: PVXSYGKEPLNOTR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 2.22, HBA 7, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccc(C)cc4)nc4cccnc43)c(C)o2)cc1OC
InChIKey: AQJJJYFATZTGHV-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.6, ALogP 6.06, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): O=C(NC(=S)Nc1nc2ccccc2s1)c1ccco1
InChIKey: SVDFLZGNYXROFG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.37, ALogP 3.02, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)nc(O)c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WMKRKXOCIJXGEG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.83, ALogP 4.25, HBA 4, HBD 1, PSA 67.26, QED 0.76
Compound (SMILES): COc1ccc(NC2(c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: FKGBNJGNLSFMAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.83, ALogP 4.74, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccn1
InChIKey: JLUXAQQYENDYCX-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 341.37, ALogP 1.75, HBA 6, HBD 1, PSA 91.61, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC
InChIKey: MYWGABFUFPKNBK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.46, ALogP 3.67, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1
InChIKey: NJCHLHWPFQARDN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.62, ALogP 3.73, HBA 5, HBD 2, PSA 109.57, QED 0.43
Compound (SMILES): Nc1nc(-c2cccs2)cs1
InChIKey: XRNPDKQNHIKARG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 182.27, ALogP 2.45, HBA 4, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): COc1ccc(-c2cn3ccc4ccccc4c3n2)cc1
InChIKey: ZYWYGWRRHDDHSN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.32, ALogP 4.16, HBA 3, HBD 0, PSA 26.53, QED 0.55
Compound (SMILES): CCCCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: YYFPOZSPRNNRKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.62, ALogP 2.59, HBA 5, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1
InChIKey: KWKDINVTDZGBHV-UZLDWMDBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.48, ALogP 4.29, HBA 5, HBD 0, PSA 70.83, QED 0.45
Compound (SMILES): CN(c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1)S(C)(=O)=O
InChIKey: JNRNSBINLGNSBE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 545.73, ALogP 3.95, HBA 5, HBD 1, PSA 103.86, QED 0.54
Compound (SMILES): COc1cc(C)c(CNc2ccc(OC)c(OC)c2)cc1C
InChIKey: HTINYGJUDBUCFN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): Cc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIKey: NMICZCLVNUHPSS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.39, ALogP 3.44, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccccc4F)o3)C(c3ccco3)C2)cc1
InChIKey: KCPRVJKUXGPFOV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.51, ALogP 4.95, HBA 8, HBD 0, PSA 93.96, QED 0.35
Compound (SMILES): O=C(O)c1cccc(NC(=S)NC(=O)c2ccncc2)c1
InChIKey: PHUJCYZJUPLSHN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 301.33, ALogP 1.91, HBA 4, HBD 3, PSA 91.32, QED 0.75
Compound (SMILES): N#Cc1ncc(-c2ccc3c(c2)OCCOCCOCCOCCO3)nc1C#N
InChIKey: YUFKRFBOVWWJRJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.4, ALogP 1.71, HBA 9, HBD 0, PSA 119.51, QED 0.71
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccccc1F
InChIKey: VUZKKBHQANSPDM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 251.33, ALogP 3.03, HBA 4, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): CCCCCc1c(C)nc(Nc2nc(C)c3cc(OC)ccc3n2)nc1O
InChIKey: YWTAICZEOKCPCH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 4.23, HBA 7, HBD 2, PSA 93.05, QED 0.6
Compound (SMILES): CCCc1n[nH]c2c1C(c1cc(OC)ccc1F)C(C#N)=C(N)O2
InChIKey: PXAHVWVNRPPMBT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 328.35, ALogP 2.73, HBA 5, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): CCN(CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1)c1cccc(C)c1
InChIKey: YFKFUQGNKZYFDV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.58, ALogP 5.41, HBA 5, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1Cl
InChIKey: HLZGMQUQFUAEIZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.28, ALogP 5.8, HBA 3, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1OC
InChIKey: GKWRDKNGWXNNSU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.47, ALogP 3.75, HBA 6, HBD 1, PSA 72.81, QED 0.73
Compound (SMILES): N=C(NNC(=O)Nc1ccc(Cl)cc1)c1ccccn1
InChIKey: ZVNIOMADNCZDKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.73, ALogP 2.39, HBA 3, HBD 4, PSA 89.9, QED 0.39
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1-c1cc2ccccc2oc1=O
InChIKey: CPSFTNZKWJWHAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.28, ALogP 6.03, HBA 4, HBD 1, PSA 68.54, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2sccc2C#N)ccc1Cl
InChIKey: HZDKFNNAVDQQTR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 397.91, ALogP 3.6, HBA 5, HBD 2, PSA 99.06, QED 0.82
Compound (SMILES): CCOC(=O)c1cc2n(c1N)-c1ccccc1C2=O
InChIKey: NLOFNKPOURZRLR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.26, ALogP 1.78, HBA 5, HBD 1, PSA 74.32, QED 0.71
Compound (SMILES): O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1
InChIKey: SPOFXIYIXFIGFA-NTCAYCPXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.9, ALogP 2.02, HBA 6, HBD 1, PSA 86.1, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2csc(NC(=O)/C=C/c3cccs3)n2)cc1
InChIKey: MKLLKOGBIGZVID-BQYQJAHWSA-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 337.43, ALogP 4.4, HBA 5, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1OC
InChIKey: RIHPJAMHMFMAPP-DQVFTDLSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 516.64, ALogP 5.65, HBA 5, HBD 2, PSA 85.89, QED 0.34
Compound (SMILES): O=C(NCSc1ccnc(SCNC(=O)c2ccccc2)n1)c1ccccc1
InChIKey: ALCHIBOLIUIDEW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.52, ALogP 3.44, HBA 6, HBD 2, PSA 83.98, QED 0.26
Compound (SMILES): CCCc1cc(C(=O)Nc2cccc(Cl)c2)no1
InChIKey: RTIORYZMEGBFRA-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 264.71, ALogP 3.53, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1N2C.Cl.O
InChIKey: RBJWKENBWDTKJH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.39, ALogP 3.07, HBA 6, HBD 0, PSA 50.72, QED 0.82