lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1nc2nc[nH]c(N3CCCC3)c-2n1
InChIKey: IQSRNEOAVVBNGN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 189.22, ALogP 0.9, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): Cn1cnc(Sc2[nH]cnc3ncnc2-3)c1[N+](=O)[O-]
InChIKey: BMBCRDXNOOINCJ-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.27, ALogP 1.1, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(N(C)C)cc1
InChIKey: ULQBWHVFRVJIHK-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 414.53, ALogP 3.21, HBA 5, HBD 1, PSA 82.08, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: GMXZVCNSGCOOFI-SOFGYWHQSA-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 478.95, ALogP 2.86, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): CCn1c(COc2ccccc2C)nc2ccccc21
InChIKey: PYXXKPJBRAPHLX-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 266.34, ALogP 3.94, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): CC1=NN2C(=N)/C(=C\c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2S1
InChIKey: AHNHRJXODLAYIN-RPKGUNMRSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 377.47, ALogP 3.79, HBA 5, HBD 1, PSA 73.81, QED 0.83
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: OVKRHBNOCCTYSM-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 366.49, ALogP 4.27, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CN1c2ccccc2C(O)=C(C(S)=Nc2ccc(Cl)cc2)S1(=O)=O
InChIKey: BQZLRWKSTNRVMB-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 380.88, ALogP 4.01, HBA 4, HBD 2, PSA 69.97, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1
InChIKey: QPFZPXOEZDJIPK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.31, ALogP 4.57, HBA 5, HBD 0, PSA 76.3, QED 0.61
Compound (SMILES): Cc1cc(C)n2c(SCc3ccc(Cl)cc3Cl)nnc2n1
InChIKey: JKCOJLVRIKNVLI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.25, ALogP 4.34, HBA 5, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(Br)o1
InChIKey: AAVMFXCTHZZIFE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.16, ALogP 3.14, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)c1
InChIKey: MMKPVKCGCNPSQC-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.36, ALogP 5.77, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): COc1ccc(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)cc1OC
InChIKey: KSBVQEPZDQFNNV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.55, ALogP 4.73, HBA 4, HBD 2, PSA 42.85, QED 0.74
Compound (SMILES): O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1
InChIKey: GRNGOLQUXHXXII-XQNSMLJCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.49, ALogP 4.44, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): O=C(CCCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIKey: NOMAVLUXFHWGJZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.42, ALogP 3.37, HBA 4, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): c1cncc(CSc2nnc3ccc(-c4ccco4)nn23)c1
InChIKey: XKAORSCBVZYBHD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.35, ALogP 3.07, HBA 7, HBD 0, PSA 69.11, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: CUYNFUQCXAGXAW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.59, ALogP 3.94, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): CCCCc1cn([C@@H](CCCCN)C(=O)N2CCNCC2)nn1.Cl
InChIKey: AIJDOUMFCZTCAH-RSAXXLAASA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 322.46, ALogP 0.72, HBA 6, HBD 2, PSA 89.07, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: ASPVXBPYSIJFCR-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 366.37, ALogP 2.49, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccccc2F)CC1
InChIKey: LPUJSKPSGLQOIE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.33, ALogP 2.16, HBA 4, HBD 1, PSA 71, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)-c1cc(C)nn1C(c1cc(Br)ccc1O)N2
InChIKey: DYUWRYKSRFWFCS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.25, ALogP 4.61, HBA 4, HBD 2, PSA 50.08, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc3n(CC(C)C)c(=O)c4ccccc4n23)cc1
InChIKey: CEEKQKKPQZZONQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.43, ALogP 3.33, HBA 6, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): COc1cc(/C=C2/N=C(C3CCCCC3)OC2=O)cc(OC)c1OC
InChIKey: LPFQBTGIDGQDSG-NTEUORMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 3.59, HBA 6, HBD 0, PSA 66.35, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: NOQNIIWJSWBYIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.5, ALogP 2, HBA 5, HBD 2, PSA 87.2, QED 0.57
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1ccccc1
InChIKey: WDAXXYKTDXPPTP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.25, ALogP 1.85, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: JZPWTQMZUSYHQA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.58, ALogP 2.7, HBA 7, HBD 1, PSA 90.39, QED 0.36
Compound (SMILES): CCCCCCc1cc2cc(-c3nnc(-c4ccccc4OC)o3)c(=O)oc2cc1O
InChIKey: MZZKEXKIKDZDRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.47, ALogP 5.35, HBA 7, HBD 1, PSA 98.59, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(C)CC3)c2C)cc1
InChIKey: PUSKNGNFKHCXSN-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 451.61, ALogP 2.37, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: XQILZURWAUDZSB-OBGWFSINSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 36337.4 nM (pChEMBL 4.440000057220459)
Descriptors: MW 459.53, ALogP 6.38, HBA 6, HBD 1, PSA 96.57, QED 0.24
Compound (SMILES): CCc1ccc(NC(S)=NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FFRXGZVWUXIOFC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.54, ALogP 4.61, HBA 2, HBD 2, PSA 27.63, QED 0.47
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(F)cc1
InChIKey: LFFVVGVBSRSFRK-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of PMM2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(=O)CN23)cc1
InChIKey: BGCMRVYUUBZKTN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.41, ALogP 3.52, HBA 4, HBD 0, PSA 45.03, QED 0.85
Compound (SMILES): CCn1c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2sc(Cl)cc21
InChIKey: BIVGUMFZJFTPBQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.91, ALogP 4.37, HBA 5, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)o2)c([N+](=O)[O-])c1
InChIKey: HDIOIPNMHMYURW-KQWNVCNZSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.47, ALogP 5.7, HBA 6, HBD 0, PSA 98.18, QED 0.21
Compound (SMILES): O=C(CSc1c2c(nc3ccccc13)CCCC2)NCc1ccco1
InChIKey: AWMUTDFGKQUFTG-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 352.46, ALogP 4.12, HBA 4, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): CCCCOc1nc2nc(-c3ccco3)n(Cc3ccco3)c(N)c-2c1C#N
InChIKey: MJILKBXEWVPYCN-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 377.4, ALogP 3.92, HBA 8, HBD 1, PSA 116.03, QED 0.49
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: STSKLFSXXFQNLC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.33, ALogP 1.88, HBA 6, HBD 1, PSA 65.38, QED 0.87
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccccc1
InChIKey: RPGQONZTKJZFKA-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  5021 nM (pChEMBL 5.298999786376953)
Descriptors: MW 311.37, ALogP 2.6, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIKey: KTUYVZBENAZQJR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.34, ALogP 3.82, HBA 5, HBD 1, PSA 83.21, QED 0.81
Compound (SMILES): OC(c1ccccn1)(c1ccccn1)c1ccccn1
InChIKey: DFJPILHAIIXZCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.3, ALogP 2.16, HBA 4, HBD 1, PSA 58.9, QED 0.79
Compound (SMILES): COCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1
InChIKey: IRXBSNOVLTWWFB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 344.46, ALogP 3.06, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccccc2F)o1
InChIKey: ZFOGKTAXDWRMSJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.22, ALogP 3.52, HBA 3, HBD 0, PSA 60.72, QED 0.75
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(c3nnnn3CCc3ccccc3)C(C)C)c(O)nc12
InChIKey: FSGMXJQPRRSAIU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 496.62, ALogP 5.47, HBA 8, HBD 1, PSA 93.1, QED 0.27
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)NCCCN(C)c2ccccc2)c(C)o1
InChIKey: CNEXUNNSVUUQIT-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.58, ALogP 3.85, HBA 5, HBD 1, PSA 81.43, QED 0.38
Compound (SMILES): c1ccc(-c2nnc(NC3=NCCC3)o2)cc1
InChIKey: WUYSOFHLTPJEGK-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 228.25, ALogP 2.34, HBA 5, HBD 1, PSA 63.31, QED 0.86
Compound (SMILES): CC(CCC(=O)O)C1CCC2C3C(O)C[C@@H]4CC(O)CC[C@@]4(C)C3CC[C@@]12C
InChIKey: RUDATBOHQWOJDD-GZPNBBAISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O.[Na+].[Na+]
InChIKey: HJKBJIYDJLVSAO-UHFFFAOYSA-L
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)n2c(CC#N)nc3ccccc32)cc1OC
InChIKey: JIXQXSHYCUQIOW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.36, ALogP 3, HBA 6, HBD 0, PSA 77.14, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: WYEJYOUVKAGVQR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 3.37, HBA 5, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: LGELOYKAYKCJMP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.62, ALogP 4.17, HBA 5, HBD 1, PSA 80.31, QED 0.59
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
InChIKey: QOIZVPXCIKQNNN-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9143 nM (pChEMBL 5.039999961853027)
Descriptors: MW 428.43, ALogP 3.52, HBA 10, HBD 2, PSA 149.07, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21
InChIKey: MLWVCLZAHOXDIB-ZVTBYLAHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.51, ALogP 4.82, HBA 6, HBD 0, PSA 79.95, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCCN2CCOCC2)cc1
InChIKey: CMCQXKWIWIGENC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.43, ALogP 1.95, HBA 6, HBD 1, PSA 53.52, QED 0.88
Compound (SMILES): Cc1ccc(C)c(CSC2=NCCN2S(=O)(=O)c2ccccc2)c1
InChIKey: QXIMZXZYLOMTSO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.5, ALogP 3.6, HBA 4, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2ccccc21
InChIKey: VYWVGJDFMVEDFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.53, ALogP 4.89, HBA 5, HBD 0, PSA 58.98, QED 0.43
Compound (SMILES): CCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1
InChIKey: KHNUQSDVGRTLRD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.88, ALogP 5.56, HBA 3, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): Cc1ccc(-c2nnn(CCC(=O)NC(C)(C)C)n2)cc1
InChIKey: NGIOOUGLBCSFHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.37, ALogP 1.95, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): COC(=O)C1=C(C)NC(=O)C1(Nc1ccc(Cl)cn1)C(F)(F)F
InChIKey: HQRJRPHHZTYANG-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 349.7, ALogP 2.02, HBA 5, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1
InChIKey: VXNYOHHGOBSBJS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.55, ALogP 4.8, HBA 6, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIKey: PQGSYPIKDTVBJW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.41, ALogP 3.75, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): Brc1ccc(CSc2nccn2-c2ccccc2)cc1
InChIKey: FWQUGMKGRHUQAN-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.27, ALogP 4.93, HBA 3, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): Cc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: GJTVVFZZFQCZBB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 282.3, ALogP 3.86, HBA 4, HBD 1, PSA 68.3, QED 0.57
Compound (SMILES): CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: HPFFTBLTHMVPMO-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 439.39, ALogP 4.01, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(C)o2)C1=O
InChIKey: FPGTVBYXMAWINI-RMKNXTFCSA-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 220.23, ALogP 1.5, HBA 3, HBD 1, PSA 62.55, QED 0.61
Compound (SMILES): Cc1noc2ncnc(Sc3ccccc3Cl)c12
InChIKey: XUOYVMBJAVNINX-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 277.74, ALogP 3.73, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4cccs4)C(=O)C3=CO2)cc1
InChIKey: BQNNNPNKHRUUJG-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 32772 nM (pChEMBL 4.480000019073486)
Descriptors: MW 487.33, ALogP 4.43, HBA 7, HBD 0, PSA 78.9, QED 0.47
Compound (SMILES): CCCc1c(C(=O)NNc2cccc(Cl)c2)cnn1-c1ccccc1
InChIKey: IYNFACRUDHKLEW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 354.84, ALogP 4.24, HBA 4, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): CCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c1C
InChIKey: SILODKDSVLUJMH-BOPFTXTBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.4, ALogP 3.22, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccccc1
InChIKey: OMIFDDSDBIAWPJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.47, ALogP 4.67, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): COc1ccc(C(C(O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1
InChIKey: XXBYDHMMYPBHLF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  8160 nM (pChEMBL 5.0879998207092285)
Descriptors: MW 455.56, ALogP 4.28, HBA 5, HBD 2, PSA 68.8, QED 0.41
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: GKJXQRXAJNPUKI-YBEGLDIGSA-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 345.36, ALogP 2.83, HBA 3, HBD 2, PSA 82.27, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccco1)NC1=NCCS1
InChIKey: BBEAIGJIRKWZLO-ONEGZZNKSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 222.27, ALogP 1.51, HBA 4, HBD 1, PSA 54.6, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccccc1
InChIKey: QBXNQOWQGUPAEO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 264.26, ALogP 1.82, HBA 5, HBD 0, PSA 90.17, QED 0.62
Compound (SMILES): CC1CCCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)C1
InChIKey: LCCOYULLCBEDRE-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 479.63, ALogP 1.85, HBA 8, HBD 0, PSA 97.63, QED 0.58
Compound (SMILES): CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1
InChIKey: LOGWGZNWEWFTJV-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  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 333.44, ALogP 3.21, HBA 5, HBD 2, PSA 53.08, QED 0.77
Compound (SMILES): O=S(=O)(N=C(Nc1ccc2[nH]c(O)nc2c1)c1ccccc1)c1ccccc1
InChIKey: MEOQGZMSAZYESR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 392.44, ALogP 3.52, HBA 4, HBD 3, PSA 107.44, QED 0.36
Compound (SMILES): CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccccc1C
InChIKey: PYUCRCFUMZPGBF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.4, ALogP 4.1, HBA 5, HBD 1, PSA 83.6, QED 0.6
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cnc(C)cn1
InChIKey: WUQXACHLPNLRCZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CC(=O)Nc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: OIOXUTHJRATXLB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.38, ALogP 4.44, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1nn(C)c(C)c1Nc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-]
InChIKey: DFJJTJLJURCETR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 3.14, HBA 7, HBD 1, PSA 110.37, QED 0.37
Compound (SMILES): CN=C(S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HIEGXKMQARSWDW-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 280.35, ALogP 1.63, HBA 4, HBD 1, PSA 61.98, QED 0.29
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(C)nc2C)cs1
InChIKey: MHGXEGCQMMJVMX-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 331.47, ALogP 5.03, HBA 6, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cc1OC
InChIKey: LUGXUOXPRRBCSE-YRNVUSSQSA-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 323.39, ALogP 3.84, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)c(OC)c1
InChIKey: JIVCISAVUBTQRK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(Cl)c1
InChIKey: LJWMXLJGWXUFGX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.91, ALogP 2.45, HBA 6, HBD 2, PSA 102.96, QED 0.65
Compound (SMILES): Cc1cccc(C)c1N=C(S)NCCCN1CCCC1=O
InChIKey: CYMBSIAOCBGUTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.45, ALogP 2.82, HBA 2, HBD 2, PSA 44.7, QED 0.38
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccco2)CC1
InChIKey: QFHLGMCLJJCFEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.9, ALogP 3.11, HBA 8, HBD 0, PSA 93.43, QED 0.44
Compound (SMILES): CC(C)(C)N=C(S)NNC(=O)c1ccncc1
InChIKey: WHXAOFQPOPEIKU-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 252.34, ALogP 1.4, HBA 3, HBD 3, PSA 66.38, QED 0.31