lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)cc1OC
InChIKey: NSGSCGILGBYTNL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 1.04, HBA 7, HBD 1, PSA 97.14, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(C(S)=Nc1ccccc1)CC2
InChIKey: RRYQOPSEGQPMDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.44, ALogP 3.68, HBA 3, HBD 1, PSA 34.06, QED 0.53
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: HEVUCIJOSLTWOG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.34, ALogP 2.09, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CSc1nc(N2CCOCC2)c2c(c1C#N)CCCCC2
InChIKey: GNNCRDKWDNGWLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.43, ALogP 2.78, HBA 5, HBD 0, PSA 49.15, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1C
InChIKey: FEOZCMSQTUISDX-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 455.54, ALogP 1.82, HBA 5, HBD 0, PSA 95.07, QED 0.64
Compound (SMILES): O=c1cc(CSc2nnc3ccccn23)c2c(ccc3ccccc32)o1
InChIKey: BJRKXWNSYJPBRP-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 359.41, ALogP 4.28, HBA 6, HBD 0, PSA 60.4, QED 0.27
Compound (SMILES): O=C(NC(=S)N(CCc1ccccc1)CCc1ccccc1)c1ccco1
InChIKey: NYPGCPUFBDMIEH-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 378.5, ALogP 4.08, HBA 3, HBD 1, PSA 45.48, QED 0.63
Compound (SMILES): O=C(O)c1ccc2cccnc2n1
InChIKey: SNLMOXFUCILIPL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N
InChIKey: MQSMNFPBYMXFMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.75, ALogP 1.51, HBA 7, HBD 2, PSA 124.13, QED 0.65
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O
InChIKey: NFRKAGPQLLIMCH-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 496.55, ALogP 1.96, HBA 8, HBD 2, PSA 152.4, QED 0.41
Compound (SMILES): Fc1ccccc1N=C(S)NCc1ccccc1
InChIKey: OXKDJKJWFSTETA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.34, ALogP 3.53, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
InChIKey: FXJPCOOIORFZSQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.43, ALogP 2.82, HBA 7, HBD 2, PSA 93.96, QED 0.49
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2[nH]c(O)nc2c1
InChIKey: SIUKICZKDVMRTC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.46, ALogP 3.77, HBA 5, HBD 4, PSA 124.18, QED 0.38
Compound (SMILES): COCc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: NADRPEIWAINTIT-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 293.3, ALogP 1.67, HBA 7, HBD 1, PSA 82.57, QED 0.92
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl
InChIKey: KPDRYBKSBCXBPP-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 530.44, ALogP 5.32, HBA 7, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2
InChIKey: OFCOQOUNYWWMDJ-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.62, ALogP 4.31, HBA 7, HBD 2, PSA 106.22, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccccc1Br
InChIKey: DSQXFDPDIGRXFE-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 = 8423 nM (pChEMBL 5.079999923706055)
Descriptors: MW 316.2, ALogP 4.19, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: ULJCZWDQKOAOPP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 340.77, ALogP 4.52, HBA 4, HBD 0, PSA 58.95, QED 0.7
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1ccccc1Br
InChIKey: WCAUWKAGWKTJSX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.27, ALogP 3.31, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CCc3ccccc32)ccc1C
InChIKey: ZOIXWQTVJAZPNB-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 415.56, ALogP 3.42, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4ccccc4Cl)s3)C2=O)cc1
InChIKey: RBGISUGSPLTBAA-GRSHGNNSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.07, ALogP 5.54, HBA 6, HBD 1, PSA 62.3, QED 0.36
Compound (SMILES): CCCCCC(O)(CCN1CCCCC1)c1ccc(OCC)cc1.Cl
InChIKey: DHXYTGMMKSNVIG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.52, ALogP 4.73, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)N1CCOCC1
InChIKey: LAPARRLKIPFHNV-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 331.37, ALogP -0.01, HBA 8, HBD 0, PSA 91.37, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIKey: MMHXOFXJNXBBIY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.34, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): CCC(c1nnc(SCC(=O)Nc2c(F)cccc2F)n1Cc1ccccc1)N(C)C
InChIKey: IOEWFFONHMBPLT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.54, ALogP 4.35, HBA 6, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C(=O)C2CCCN(Cc3ccon3)C2)cc1
InChIKey: DUOVSWSCNLLFBM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.44, ALogP 4.07, HBA 4, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): c1ccc(Cc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: ZTYIJDOUCJVFIT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.42, ALogP 3.17, HBA 7, HBD 0, PSA 60.9, QED 0.5
Compound (SMILES): CC(C)CNc1oc(-c2ccco2)nc1C#N
InChIKey: BKIYHPLGWRYPBO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.25, ALogP 2.87, HBA 5, HBD 1, PSA 74.99, QED 0.88
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1)N(c1ccccc1)C(=O)C2
InChIKey: CRDBPHZCALAKKF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 417.51, ALogP 5.17, HBA 4, HBD 0, PSA 48, QED 0.53
Compound (SMILES): NNc1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIKey: HJXKJGDGWPGQCK-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 256.33, ALogP 0.54, HBA 5, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: GNILPEGRZLABIC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.86, ALogP 3.65, HBA 9, HBD 0, PSA 99.59, QED 0.35
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)C2c2ccc(Cl)cc2)no1
InChIKey: MSFQDBGUEJNJAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.8, ALogP 4.56, HBA 5, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1
InChIKey: XMRXWDVHHPOPJX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.37, ALogP 3.54, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Clc1ccccc1CN(Cc1ccccc1)c1[nH]cnc2ncnc1-2
InChIKey: BVXQOOHENWQFFB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.82, ALogP 4.16, HBA 4, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LIAPRXRFGAXEKK-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 453.27, ALogP 2.07, HBA 6, HBD 3, PSA 122.6, QED 0.36
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccnc1
InChIKey: LKLOFDVJENKKDX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  7108 nM (pChEMBL 5.1479997634887695)
Descriptors: MW 316.34, ALogP 0.74, HBA 5, HBD 4, PSA 103.35, QED 0.48
Compound (SMILES): COc1ccc(C)cc1N(C(=O)COc1cccc(F)c1)c1nc2ccccc2s1
InChIKey: JKRBQWQOTRHYAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.48, ALogP 5.5, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3
InChIKey: RBTURZSCIGSYAQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.56, ALogP 4.81, HBA 7, HBD 0, PSA 60.92, QED 0.27
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1
InChIKey: FDLYLYRMFNHKGB-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 266.35, ALogP 2.17, HBA 4, HBD 0, PSA 43.16, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: FJDOFMDFSCCNQA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.38, ALogP 4.3, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC2(CC1)OCCO2
InChIKey: BKYIDXPHTGPAKD-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 355.39, ALogP 1.28, HBA 6, HBD 0, PSA 73.66, QED 0.83
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3coc(=O)c(Br)c3)ccc21
InChIKey: DDIHSEVDUSGBGE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.26, ALogP 4.78, HBA 4, HBD 1, PSA 64.24, QED 0.53
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: DPQAMIPNGRRZSD-UHFFFAOYSA-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 334.44, ALogP 5.07, HBA 2, HBD 2, PSA 33.29, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)NC1CCCCC1
InChIKey: OOAFBZIRZNUNQV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 232.33, ALogP 2.82, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: DJBMLFSSEFEXJE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.82, ALogP 1.03, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc(Br)cc1
InChIKey: PRNMCKINOQORQP-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 403.03, ALogP 3.51, HBA 5, HBD 0, PSA 78.03, QED 0.44
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccc(C)cc3)nc2N)cc1OC
InChIKey: FFDMJRPXWNAPBP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.37, ALogP 2.54, HBA 7, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCC3CCCO3)sc21
InChIKey: PYJPAEPWXQGLJF-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 375.88, ALogP 3.86, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): O=C1NCCN1Cc1ccccc1F
InChIKey: HSFHHBMXLUGNAF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.21, ALogP 1.35, HBA 1, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C)on2)cc1
InChIKey: PKLSEHPDSDVWKT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.25, ALogP 2.94, HBA 3, HBD 2, PSA 67.16, QED 0.83
Compound (SMILES): Cc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1.Cl
InChIKey: NTGZYSLHDRIZGS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.4, ALogP 4.11, HBA 4, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: QZWXNEFXTOSHFR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.91, ALogP 2.35, HBA 5, HBD 1, PSA 78.84, QED 0.86
Compound (SMILES): O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)Nc1ccccc1F
InChIKey: GOLIVJCASUVNAR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.44, ALogP 4.63, HBA 4, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(C)(C)[C@]1(C)NC(=O)CCN21
InChIKey: JELKXMQISFGPPJ-OAHLLOKOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 244.34, ALogP 2.33, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc2occ(C(=O)c3ccc(N)cc3)c2c1
InChIKey: KQPULNJLZBFNAQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 1, PSA 65.46, QED 0.58
Compound (SMILES): Nc1c2cnnc-2ncn1Nc1ccc(Cl)cc1Cl
InChIKey: VKIQLRLSSYMLJD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.13, ALogP 2.54, HBA 6, HBD 2, PSA 81.65, QED 0.76
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)sc2nc3c(c(-c4ccco4)c12)CCC3
InChIKey: NPSHXDKPAMHITL-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.45, ALogP 4.88, HBA 5, HBD 2, PSA 81.15, QED 0.53
Compound (SMILES): CSCCCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: FRTPLUNTPKUTSJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92463 nM (pChEMBL 4.033999919891357)
Descriptors: MW 412.6, ALogP 4.26, HBA 4, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cc1cccc(OCc2n[nH]c(-c3ccccn3)n2)c1
InChIKey: ZCCSGTWGSOGXKQ-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 266.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COC(=O)c1cnc(SCC(=O)c2ccccc2)n1C
InChIKey: WQRTYYKGIHLHCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.34, ALogP 2.18, HBA 6, HBD 0, PSA 61.19, QED 0.48
Compound (SMILES): Cc1c(O)cc2n(c1=O)-c1ccc(Cl)cc1C2(C)C
InChIKey: IYGPTHODBQXSGP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.74, ALogP 3.14, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): CCN(C(=O)c1coc(=O)c2ccccc12)c1cc(OC)ccc1OC
InChIKey: CCSNLENCXFCDNV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.37, ALogP 3.48, HBA 5, HBD 0, PSA 68.98, QED 0.7
Compound (SMILES): CCc1nc2cc3sc(CC)nc3cc2s1
InChIKey: QCLWSMWNICTVEL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 248.38, ALogP 4.03, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CN=C(S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: GVEBXRKSNRADFP-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 313.45, ALogP 4.6, HBA 3, HBD 2, PSA 37.28, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: ZTYLSXLXWOFNCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.46, ALogP 5.67, HBA 7, HBD 2, PSA 135.61, QED 0.38
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc(OC)c1OC
InChIKey: JIECBCGSINDONV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.45, ALogP 4.79, HBA 7, HBD 2, PSA 103.05, QED 0.45
Compound (SMILES): Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: ZVBJYXPTPHMLDX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.4, ALogP 2.32, HBA 6, HBD 1, PSA 86.63, QED 0.76
Compound (SMILES): O=C(COC(=O)Cc1ccc(F)cc1)NCc1ccco1
InChIKey: IDZMWQSHZHVQSX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.28, ALogP 1.82, HBA 4, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc[nH]3)C2=O)cc1
InChIKey: RRLHRKUMLPTXEJ-ZROIWOOFSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.32, ALogP 1.69, HBA 4, HBD 2, PSA 91.5, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c1
InChIKey: BAZRAAMGZKIEJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.44, ALogP 3.64, HBA 5, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)n2nnc3ccccc32)cc1
InChIKey: KDBJYASZCNEBLA-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 266.3, ALogP 2.19, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)N(Cc2nc(O)c3ccccc3n2)C2CCCCC2)c1
InChIKey: PRKQBVQZSNFNAS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.47, ALogP 4.62, HBA 4, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): COc1ccc(CNc2cccc3[nH]c(C(F)(F)F)nc23)cc1OC.Cl
InChIKey: RJSHKXQNKRCFHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.33, ALogP 4.21, HBA 4, HBD 2, PSA 59.17, QED 0.72
Compound (SMILES): CCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1OCC
InChIKey: BGTTXWSJWWRXRY-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 311.34, ALogP 3.6, HBA 6, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): O=C(Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1
InChIKey: TXVGFVZTROUDRA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.31, ALogP 1.7, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): Cc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1
InChIKey: YJLAKYOPKSHMMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(-c2cc3ccccc3o2)[nH]n1
InChIKey: MPEVEPPFAFWDRC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 256.26, ALogP 3, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1ccccc1
InChIKey: GMOZPIWJNXJPFA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.41, ALogP 3.99, HBA 4, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)c2ccccc12.[Na+]
InChIKey: DCRZBNJZTDGQSN-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.42, ALogP 4.57, HBA 5, HBD 1, PSA 82.33, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)CN2CCCC(C)C2)cc1
InChIKey: KOSXHIGJDNZQNK-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 260.38, ALogP 2.34, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1
InChIKey: UFJCBCJXXDKKDB-JQIJEIRASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.37, ALogP 4.41, HBA 4, HBD 1, PSA 54.28, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: QELJUVYWWJBVSV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  29400 nM (pChEMBL 4.5320000648498535)
Descriptors: MW 397.5, ALogP 3.01, HBA 3, HBD 1, PSA 73.48, QED 0.74
Compound (SMILES): O=C1NCC(CN(c2ccccc2)c2ccccc2)O1
InChIKey: SOFIFLFJWXPHMN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.32, ALogP 2.93, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C
InChIKey: PAXNAYMOZRVTLG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.31, ALogP 2.47, HBA 6, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3ccccc3n2)c1C
InChIKey: IBFFDAXZKQDQLD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 276.34, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1ccn2c(C(=O)NN=C3CCCCCCC3)c(C)nc2c1
InChIKey: URBJLDIMYRVKRB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.42, ALogP 3.78, HBA 4, HBD 1, PSA 58.76, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1
InChIKey: IHCHGRYZJVJEKL-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 350.37, ALogP 4.04, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(F)cc2)n1
InChIKey: MEARYNKFCPCZQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.5, ALogP 5.71, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2C(=O)O)n1
InChIKey: UGYPKDYYVUSSPB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 308.29, ALogP 2.94, HBA 4, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): COCCCN=C(S)Nc1ccc(C)cc1[N+](=O)[O-]
InChIKey: NFIIGTCZCFTKLB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 283.35, ALogP 2.64, HBA 4, HBD 2, PSA 76.76, QED 0.21
Compound (SMILES): Cc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1
InChIKey: HLSBMOWPXCBDEU-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 253.26, ALogP 3.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C1=COCCO1
InChIKey: WIHPMDCBSQJTKT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.39, ALogP 3.5, HBA 6, HBD 2, PSA 80.68, QED 0.7