lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1
InChIKey: WXYGNQDOXSRZGA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.35, ALogP 3.37, HBA 4, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc2ccc(C)c(C)c2)cc1C
InChIKey: ALLMJLPXYLHGGR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.58, ALogP 3.94, HBA 4, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): CC1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21
InChIKey: KDDHBJICVBONAX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 362.43, ALogP 3.6, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O
InChIKey: BPCLWVKMOXYHCS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.51, ALogP 1.16, HBA 7, HBD 2, PSA 88.59, QED 0.51
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: ODVGCCHJPXJUAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.5, ALogP 1.67, HBA 6, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1
InChIKey: RICXAQYZWUQNTG-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 408.89, ALogP 4.6, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1cccs1
InChIKey: UVXKPJSMQZNKAT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.63, ALogP 4.8, HBA 8, HBD 1, PSA 93.95, QED 0.27
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccc(Cl)cc1
InChIKey: JGGSFHRBEJZSPA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.74, ALogP 3.68, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1OC(=O)N(C)C
InChIKey: AAHUMVOTCJGEFN-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 375.45, ALogP 3.02, HBA 5, HBD 0, PSA 80.75, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc(OC)c1
InChIKey: KWVMFGAGUJTQPM-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 464.32, ALogP 5.33, HBA 5, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: FGIYNSOZTOFNTM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.46, ALogP 3.89, HBA 6, HBD 0, PSA 54.9, QED 0.6
Compound (SMILES): COc1cc(C(=O)OCC2CC(c3ccccc3)=NO2)cc(OC)c1OC
InChIKey: RGIKVTGMOHMRRQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.39, ALogP 3.06, HBA 7, HBD 0, PSA 75.58, QED 0.7
Compound (SMILES): COCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2
InChIKey: BUKHFUOHLBEJHO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.42, ALogP 2.4, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): O=C(c1ccccc1)c1cnc2cc3c(cc2c1O)OCCO3
InChIKey: RVOGXPMYBQNDJU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.31, ALogP 2.94, HBA 5, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: RLTMYOKVZYASSX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.81, ALogP 4.2, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Oc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)c(O)c1
InChIKey: PKTSAONXDMWKDC-ACCUITESSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.4, ALogP 4.22, HBA 6, HBD 3, PSA 91.4, QED 0.5
Compound (SMILES): S=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIKey: GUUHSHAWOOMFMF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.31, ALogP 6.16, HBA 3, HBD 0, PSA 0, QED 0.48
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Br)cn1
InChIKey: MOFCVMRLHZQRPA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.19, ALogP 2.92, HBA 3, HBD 2, PSA 50.09, QED 0.85
Compound (SMILES): O=C(CN1C(=O)CSC1=O)N1CCCCC1
InChIKey: FAPCQKBGMRULLW-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 242.3, ALogP 0.69, HBA 4, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): Cc1ccc(CC(=O)Nc2cccc(C)n2)cc1
InChIKey: NNEZNNTWTRUGQP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.31, ALogP 2.88, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): c1ccc2c[n+](Cc3ccnc4ccccc34)ccc2c1
InChIKey: LQYIGOGIVWBFNA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.34, ALogP 3.72, HBA 1, HBD 0, PSA 16.77, QED 0.51
Compound (SMILES): CC1CN(C(=O)Nc2ccc(C(=O)NCc3cccc(F)c3)cc2)c2ccccc2S1
InChIKey: OZZOKYVIRLNXMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12
InChIKey: RJVTWANGWOBKQF-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 353.42, ALogP 4.02, HBA 5, HBD 1, PSA 62.91, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1.[Na+]
InChIKey: WXUQBKOBXREBBX-UHFFFAOYSA-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 300.34, ALogP 2.01, HBA 5, HBD 2, PSA 97.97, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCC(Cc2ccccc2)CC1
InChIKey: ZCUXHGFMXYMIKX-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 400.36, ALogP 4.15, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccco1
InChIKey: PJRURXNAXYYXBL-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 30325 nM (pChEMBL 4.519999980926514)
Descriptors: MW 259.29, ALogP 3.25, HBA 5, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4cc(OC)c(OC)c(OC)c4)nc3oc2c1
InChIKey: KNPDCXKEDIAERX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.47, ALogP 3.85, HBA 10, HBD 0, PSA 115.16, QED 0.31
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccccc4Cl)cc23)cn1
InChIKey: JGTHNIVRFFDTOL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.84, ALogP 4.66, HBA 5, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIKey: JFARQGUVSFMWLF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 355.46, ALogP 3.42, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)n1
InChIKey: QZGACSXYLOOBCK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.39, ALogP 1.98, HBA 6, HBD 3, PSA 101.13, QED 0.59
Compound (SMILES): CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2OC)n(C)c2ccccc21.[Cl-]
InChIKey: DDSSIUPXUZSXDB-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 15636 nM (pChEMBL 4.809999942779541)
Descriptors: MW 467.63, ALogP 5.74, HBA 5, HBD 0, PSA 53.57, QED 0.16
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2cccn2C)C1
InChIKey: MDNDDGAMPQNOTB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.42, ALogP 3.19, HBA 5, HBD 0, PSA 57.53, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N1CCN(C)CC1.Cl
InChIKey: UJCXURQHEBCNJW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.26, ALogP 3.47, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C(=O)NCC(c1cccnc1)N1CCc2ccccc21
InChIKey: MIMPCXYJQSQTNH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 251188.6 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 434.93, ALogP 3.9, HBA 4, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)c1nc3ccccc3nc1n2C
InChIKey: CMCFXZHCNYNTKD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hydrocarbon Receptor (AHR): cell-based high throughput dose response screening assay for activators of the Pregnane X Receptor (PXR). (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 = 70129 nM (pChEMBL 4.150000095367432)
Descriptors: MW 247.3, ALogP 3.58, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): CC1(C)CC(NCc2ccncc2)CC(C)(C)N1
InChIKey: YTCVAFLCWSUARN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.39, ALogP 2.48, HBA 3, HBD 2, PSA 36.95, QED 0.86
Compound (SMILES): COCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12
InChIKey: WRSQIRIVDUCJEN-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 393.49, ALogP 3.43, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: ZWIFTROOHFHVDI-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.5, ALogP 3.43, HBA 4, HBD 1, PSA 38.82, QED 0.79
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCC(C)C)c(O)c3c2)c1
InChIKey: SJAFBJKSOYEVCL-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 443.53, ALogP 3.53, HBA 6, HBD 3, PSA 117.62, QED 0.49
Compound (SMILES): CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: CONQKDLOUFLYOH-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 446.57, ALogP 3.09, HBA 5, HBD 0, PSA 76.15, QED 0.55
Compound (SMILES): COc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2
InChIKey: QKTFIWUHGFCLHF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.49, ALogP 5.57, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): COc1cc2[nH]c(=S)n(CC3CCCO3)c(=O)c2cc1OC
InChIKey: MWJZBNXOLWKWSA-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 322.39, ALogP 2.26, HBA 6, HBD 1, PSA 65.48, QED 0.87
Compound (SMILES): O=C(C(Sc1ccccc1)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: VQVKSFQLRPTEDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.54, ALogP 4.87, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C(Nc1nccs1)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: CJYGUWATCFOZNN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.42, ALogP 3, HBA 5, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CC(C)C1Cc2nc(O)c(C#N)cc2CO1
InChIKey: GVUFLWNXLIHNNK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 218.26, ALogP 1.76, HBA 4, HBD 1, PSA 66.14, QED 0.78
Compound (SMILES): Cc1csc2ncc(C(=O)Nc3ccccc3F)c(=O)n12
InChIKey: HGPCUYYSZOWBJA-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 303.32, ALogP 2.46, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: ILNJPDOMRDGGOM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.4, ALogP 2.9, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): Cc1cc(Br)c2[nH]c3c(c2c1)CCCC3=O
InChIKey: RSSWDLORGLOJNQ-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 278.15, ALogP 3.76, HBA 1, HBD 1, PSA 32.86, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc(N(C)C(=O)C3CCCO3)s2)cc1
InChIKey: WUYXSPRWGVRQLU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.39, ALogP 2.36, HBA 6, HBD 0, PSA 64.55, QED 0.87
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)Nc3cccnc3)c2)n1
InChIKey: DNDXLTGZQWNZNF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.3, ALogP 2.22, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: RFBPBRWPSOSLOB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.9, ALogP 3.48, HBA 6, HBD 2, PSA 102.32, QED 0.55
Compound (SMILES): Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: SFOMBJIIZPCRJH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: c-Raf Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 269.26, ALogP 0.04, HBA 7, HBD 0, PSA 82.67, QED 0.62
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnccn1
InChIKey: WBWWSWMRKDXLHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.69, ALogP 2.06, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(Cl)s3)nc2s1
InChIKey: WVBRMTJMELWOCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.97, ALogP 5.1, HBA 8, HBD 0, PSA 65.1, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1c[nH]c2ccccc12
InChIKey: QHWBIBNPKHGJAJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 443.53, ALogP 2.77, HBA 5, HBD 2, PSA 100.73, QED 0.58
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(F)cc1
InChIKey: IYOKSZDPCVQRAS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.33, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): c1ccc(-c2nc(-c3ccccn3)no2)cc1
InChIKey: VMDCHMHYENMYCK-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 9222 nM (pChEMBL 5.039999961853027)
Descriptors: MW 223.24, ALogP 2.8, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: FGNVBGDWLOIXEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.46, ALogP 3.15, HBA 6, HBD 1, PSA 84.25, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2cc(Cl)ccc21)NCC1CCCO1
InChIKey: FQVDJXXLMKPGIE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.85, ALogP 1.75, HBA 7, HBD 1, PSA 95.47, QED 0.66
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccc2c(c1)OC(F)(F)O2
InChIKey: SROFLAUNIKTWQV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.35, ALogP 3.65, HBA 7, HBD 2, PSA 116.1, QED 0.56
Compound (SMILES): CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: JJWWCPUSILPAKW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.38, ALogP 3.69, HBA 5, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(F)cc2)cc1
InChIKey: OSIRUVLZXDGJKP-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 462.57, ALogP 3.97, HBA 5, HBD 1, PSA 79.62, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)C)c2cccnc2)cc1
InChIKey: YCMOSNFBXHCMHM-TWHANJRLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 501.58, ALogP 4.64, HBA 6, HBD 1, PSA 97.83, QED 0.43
Compound (SMILES): Nc1ccc2c(c1)C(=O)Cc1ccccc1S2
InChIKey: FDKDFCFJLXKJCC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 241.31, ALogP 3.16, HBA 3, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): O=C(O)CCNc1cc2ccccc2cc1C(=O)O
InChIKey: JPFQBHCHCFWVDF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.26, ALogP 2.42, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCC(=O)N1Cc1ccco1)c1ccccc1
InChIKey: XOXCGJXTWAPKTB-BBRMVZONSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.37, ALogP 2.65, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): O=C(c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1)N1CCCC1
InChIKey: HDZHAGAHVJIOLE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.17, ALogP 3.76, HBA 2, HBD 1, PSA 48.99, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cn2nnc3ccccc32)sc2c1CCC(C)C2
InChIKey: VWAWENPXTCZUDH-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 398.49, ALogP 3.43, HBA 7, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2onc(C)c12
InChIKey: PETQARZQIGGKEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.74, ALogP 4.03, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)CCl
InChIKey: PZFSOXXVENMMMU-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 241.7, ALogP 2.18, HBA 4, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)sc2c1
InChIKey: SISZGZNYQGWHPH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.4, ALogP 4.73, HBA 7, HBD 1, PSA 107.5, QED 0.39
Compound (SMILES): Cc1ccc2[nH]c(-c3ccccn3)nc2c1.Cl
InChIKey: OSQFZJYGMQYCQO-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 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3snnc3c2)cc1
InChIKey: VBDRHTMIQWOXEY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.36, ALogP 3.34, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1
InChIKey: TXKDYMQLOHABGC-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 1.17, HBA 4, HBD 3, PSA 96.11, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: AAXKEDUSKXDFJA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.69, ALogP 2.91, HBA 3, HBD 1, PSA 54.98, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CC(c2c(F)cccc2Cl)=NO1
InChIKey: MOQXWGHCADOMBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.74, ALogP 3.34, HBA 5, HBD 1, PSA 69.15, QED 0.91
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: LCZBQMKVFQNSJR-UJPCIWJBSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.47, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)OC1CC2CC1C1CCCC21
InChIKey: BSSGYMIQTPTXKN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.36, ALogP 4.06, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccccc1OC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIKey: JIYQEVZEJIPAGV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.78, ALogP 3.31, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Brc1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HTHGAIADRJRJOY-SNVBAGLBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.19, ALogP 2.91, HBA 3, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IUKPYMLGWYKPRW-SLPAIBBYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 663.77, ALogP 5.06, HBA 8, HBD 1, PSA 110.54, QED 0.25
Compound (SMILES): Cc1ccc(N(Cc2ccco2)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIKey: KXYUAOUWUCUDTA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.48, ALogP 3.69, HBA 4, HBD 0, PSA 70.83, QED 0.63
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCC(=O)Nc4nsc(-c5ccccc5)n4)n23)cc1
InChIKey: RQCMBGOLKWZWSI-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 464.6, ALogP 5.02, HBA 9, HBD 1, PSA 85.07, QED 0.36
Compound (SMILES): CC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIKey: UDWVPCKQKOFUNR-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 275.35, ALogP 4.66, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CCOC(=O)/C(=C\c1ccccc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1
InChIKey: ILAAJMWXHYLNQV-ZHZULCJRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.5, ALogP 5.52, HBA 6, HBD 1, PSA 72.47, QED 0.17
Compound (SMILES): C=CCn1c(=O)n(CC=C)c2c(C)cc(C)cc21
InChIKey: MIRSHXFBZCXFKN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.32, ALogP 2.79, HBA 3, HBD 0, PSA 26.93, QED 0.76
Compound (SMILES): CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: ONMIXKXTPKQWAZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.31, ALogP 3.36, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: YUNZOPMWNPWBBG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.31, ALogP 0.67, HBA 8, HBD 1, PSA 91.16, QED 0.83
Compound (SMILES): CC(=O)Nc1sc2c(c1C(c1ccncc1)N1CCOCC1)CCCC2
InChIKey: DALWGCSJNXCGQY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.51, ALogP 3.4, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: IREYBTTUTCTPMN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.47, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): CNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: MRLFYPMAPNGUIL-KNLNXMFASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.49, ALogP 4.06, HBA 3, HBD 2, PSA 67.43, QED 0.76