lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: JPGHPSUGYJSANW-BJMVGYQFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.25, ALogP 0.76, HBA 4, HBD 2, PSA 93.55, QED 0.34
Compound (SMILES): COc1ccc(C(=O)/C(C=O)=N/Nc2ccc(F)cc2)cc1
InChIKey: ZWVCYHPXCDRGJR-XDJHFCHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.29, ALogP 2.68, HBA 5, HBD 1, PSA 67.76, QED 0.29
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)c1
InChIKey: VUMBQUGGROMPEA-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.35, ALogP 3.46, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=c1c(/C=N/O)c(Nc2ccccc2)nc2ccccn12
InChIKey: KUZZDKUAFVUVPC-MHWRWJLKSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 280.29, ALogP 2.25, HBA 6, HBD 2, PSA 78.99, QED 0.44
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O
InChIKey: HPVIHYSWSXQXDE-GIDUJCDVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.33, ALogP 1.52, HBA 6, HBD 5, PSA 110, QED 0.25
Compound (SMILES): CC1(C)CC(=O)CC(=O)/C1=N\Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: HXLDPLMLVQVQIH-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.63, ALogP 4.37, HBA 4, HBD 1, PSA 58.53, QED 0.64
Compound (SMILES): CSc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: YXGRRKZZDIPOLM-KGENOOAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.93, ALogP 4.21, HBA 4, HBD 0, PSA 18.84, QED 0.59
Compound (SMILES): CC(/C=N/n1cnnc1)=C\c1ccco1
InChIKey: URTKAHOGXVJFOY-PMHYKQBESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 202.22, ALogP 1.81, HBA 5, HBD 0, PSA 56.21, QED 0.71
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1ccccc1Cl
InChIKey: GXBOYODLZPSARC-UWVJOHFNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.76, ALogP 2.63, HBA 5, HBD 2, PSA 71.95, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1
InChIKey: WLVWBARTACPUQP-FYJGNVAPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.38, ALogP 4.72, HBA 6, HBD 1, PSA 46.31, QED 0.45
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIKey: NYIZRKNBIHYHAN-MSUUIHNZSA-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 382.46, ALogP 1.98, HBA 8, HBD 0, PSA 86.96, QED 0.71
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)c(Br)cc2C)ccc1O
InChIKey: FOMJFEKJHTUJFD-AWQFTUOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.33, ALogP 4.02, HBA 5, HBD 2, PSA 70.92, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1
InChIKey: ZMKRMFVGLSCANA-SSDVNMTOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.37, ALogP 4.47, HBA 6, HBD 2, PSA 87.96, QED 0.33
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2cc(Br)ccc2O)n1
InChIKey: OHGBRHOHCXGAIT-VIZOYTHASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.18, ALogP 3.01, HBA 5, HBD 2, PSA 70.4, QED 0.67
Compound (SMILES): CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1
InChIKey: AIFQGBJZIGNMCC-GIJQJNRQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 3.86, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): COc1ccc(/C=N/Nc2nncn2N)cc1Br
InChIKey: XFCJTDIGVKDEHX-WLRTZDKTSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.14, ALogP 1.21, HBA 7, HBD 2, PSA 90.35, QED 0.5
Compound (SMILES): CCCCC(=O)N/N=C/c1ccc(Sc2cccc3cccnc23)o1
InChIKey: BQMMFQNZGGFSSF-FYJGNVAPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.45, ALogP 4.62, HBA 5, HBD 1, PSA 67.49, QED 0.5
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)N2CCCC2)c1O
InChIKey: WFLWBLQWRQYMBK-OQLLNIDSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.31, ALogP 0.47, HBA 5, HBD 2, PSA 91.23, QED 0.48
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(O)c2)n1
InChIKey: IWTUVLPQXNFPEE-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 1.59, HBA 9, HBD 5, PSA 127.58, QED 0.3
Compound (SMILES): Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1
InChIKey: CDGPPGCEYYZDBQ-PCLIKHOPSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 3.82, HBA 5, HBD 2, PSA 59.3, QED 0.67
Compound (SMILES): C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1cccnc1
InChIKey: JGQSQTHHVFYQNZ-KOEQRZSOSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.46, ALogP 3.8, HBA 4, HBD 0, PSA 31.73, QED 0.67
Compound (SMILES): CC1CCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SDOLIJFTCFQHDR-KAMYIIQDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.3, ALogP 3.48, HBA 6, HBD 1, PSA 110.67, QED 0.67
Compound (SMILES): COc1cccc(/C=N/N2C(=O)CSC2=S)c1O
InChIKey: SKIPNWLPMRDSBV-LFYBBSHMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.35, ALogP 1.59, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): Cn1nccc1C(=O)Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1
InChIKey: QFHVAGYNZPPLID-UDWIEESQSA-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 364.36, ALogP 2.11, HBA 7, HBD 2, PSA 105.81, QED 0.31
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DLHMCIUODGPYLY-ZMFRSBBQSA-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 496.8, ALogP 5.6, HBA 4, HBD 2, PSA 87.63, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N/N=C/C(Cl)=C/c2ccccc2)c(C)o1
InChIKey: YNBUUAMUQIZARO-XYZJYNETSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 302.76, ALogP 3.89, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): C(/C=C/c1ccco1)=N/N1CCN(c2ccccc2)CC1
InChIKey: NYKODBGEQLQNLF-CGNXVJBXSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.36, ALogP 3.1, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1
InChIKey: JVMQXULIVMVTOW-ZDLGFXPLSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1731 nM (pChEMBL 5.76200008392334)
Descriptors: MW 347.76, ALogP 3.78, HBA 5, HBD 1, PSA 93.83, QED 0.47
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1cccs1
InChIKey: NRQAYODBARNDDA-NTEUORMPSA-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 292.43, ALogP 3.56, HBA 6, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)ccc1OCc1ccccc1
InChIKey: YLQCIDVEFQMREC-VUTHCHCSSA-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 473.57, ALogP 4.26, HBA 6, HBD 1, PSA 72.39, QED 0.35
Compound (SMILES): Cn1c(N/N=C/c2cccs2)cc(=O)n(C)c1=O
InChIKey: YMXNPWMREYPIKK-KPKJPENVSA-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 264.31, ALogP 0.59, HBA 7, HBD 1, PSA 68.39, QED 0.65
Compound (SMILES): COc1ccccc1/C=N/Nc1cc(N(C)C)nc(N(C)C)n1
InChIKey: KGYVKILQXKVWIJ-GZTJUZNOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.39, ALogP 2.06, HBA 7, HBD 1, PSA 65.88, QED 0.65
Compound (SMILES): COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccc(OC)cc1
InChIKey: UBMHGYZUDZKMSA-YDZHTSKRSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 436.49, ALogP 4.05, HBA 9, HBD 1, PSA 98.83, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: KMJDEFIDCSNYPH-MDWZMJQESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)c(Cl)c1.[Na+]
InChIKey: IBTYYNBJDQGGEX-HAZZGOGXSA-M
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.76, ALogP 2.25, HBA 5, HBD 2, PSA 108.97, QED 0.5
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccccc1Cl
InChIKey: AAIALWWZXMYMBZ-OVCLIPMQSA-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 304.76, ALogP 3.36, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: RNYKMRRVFTVVBZ-QFEZKATASA-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 406.49, ALogP 4.16, HBA 5, HBD 2, PSA 88.6, QED 0.48
Compound (SMILES): Cc1ccc(/C=N/OC(=O)c2nn(C)cc2Cl)cc1
InChIKey: JHDGRKYNHUDGQA-VIZOYTHASA-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 277.71, ALogP 2.57, HBA 5, HBD 0, PSA 56.48, QED 0.49
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C)ccc21
InChIKey: MNQDQLMXRCEKKJ-VLGSPTGOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.88, ALogP 3.64, HBA 6, HBD 0, PSA 60.66, QED 0.65
Compound (SMILES): CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cn2)c1O
InChIKey: FSXPCAAXMNMTJG-UDWIEESQSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1788 nM (pChEMBL 5.75)
Descriptors: MW 392.48, ALogP 2.66, HBA 7, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1
InChIKey: NPVVPHFEDPFIAM-HYARGMPZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.47, ALogP 2.97, HBA 6, HBD 3, PSA 117.09, QED 0.4
Compound (SMILES): O=C(N/N=C\c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1
InChIKey: IREZQEIPLSGOCU-JAIQZWGSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.27, ALogP 4.35, HBA 5, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): O=C1C(/C=N/Cc2ccco2)=C(O)c2ccccc21
InChIKey: ZGBDCDFRIWVUIB-CXUHLZMHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 3.02, HBA 4, HBD 1, PSA 62.8, QED 0.86
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(N)=S
InChIKey: XUOXEDOPLLUZBF-MDWZMJQESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.26, ALogP 1.26, HBA 4, HBD 2, PSA 74.2, QED 0.44
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1cccnc1)c1cc(O)ccc1O
InChIKey: MTUSPVYOJJJASB-DYTRJAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6140 nM (pChEMBL 5.211999893188477)
Descriptors: MW 333.35, ALogP 2.68, HBA 5, HBD 3, PSA 94.81, QED 0.39
Compound (SMILES): O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1
InChIKey: BWPOABBYLSXFRE-NOVSXIJHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.33, ALogP 2.55, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1O
InChIKey: ONTYAWFIYMXUBL-CXUHLZMHSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7270 nM (pChEMBL 5.138000011444092)
Descriptors: MW 365.37, ALogP 1.93, HBA 7, HBD 2, PSA 131.13, QED 0.46
Compound (SMILES): C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S/C1=N/c1nccs1
InChIKey: MUXUEEBRPXRRHT-UUPFABHOSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 3029.2 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.48, ALogP 2.73, HBA 7, HBD 1, PSA 103.17, QED 0.58
Compound (SMILES): N/C(=N\N=C\c1ccc(O)cc1)c1nonc1N
InChIKey: CWLYKZIFHIAKNF-WLRTZDKTSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  23380 nM (pChEMBL 4.63100004196167)
Descriptors: MW 246.23, ALogP 0.1, HBA 7, HBD 3, PSA 135.91, QED 0.4
Compound (SMILES): N#CC(C#N)=c1s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccccc1F
InChIKey: GEVCDNQEDQXYDZ-ZMOGYAJESA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.52, ALogP 3.31, HBA 8, HBD 0, PSA 100.29, QED 0.38
Compound (SMILES): N#C/C(=N/O)c1nc(-c2ccc(F)cc2)cs1
InChIKey: DHDKUEHKQOOXKD-DHDCSXOGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.25, ALogP 2.65, HBA 5, HBD 1, PSA 69.27, QED 0.5
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1cccs1
InChIKey: QDNYQUMEJABBKM-BQYQJAHWSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 272.33, ALogP 2.66, HBA 4, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/C=C/c2ccccc2)c1CSC1=NCCS1
InChIKey: VNHAENMCKQOXQN-WXEZRFCZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.53, ALogP 2, HBA 12, HBD 2, PSA 149.47, QED 0.4
Compound (SMILES): O=C(C/C(=N\NC(=O)c1ccccc1Br)C(F)(F)F)c1cccs1
InChIKey: HIYYGHLUTUEDMW-DEDYPNTBSA-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 419.22, ALogP 4.43, HBA 4, HBD 1, PSA 58.53, QED 0.44
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2ccc(Br)cc2)c(OC)c1
InChIKey: JDTJPRHKSVKGCH-SSDVNMTOSA-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 429.27, ALogP 3.62, HBA 5, HBD 2, PSA 88.6, QED 0.46
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: YAAUJXYWRCSAAB-RIYZIHGNSA-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 273.25, ALogP 2.26, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(-c2c/c(=N\C(CC(C)C)C(=O)O)c3cc(C)ccc3o2)cc1
InChIKey: DCMJHVDYYQLBFE-LYBHJNIJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.46, ALogP 4.82, HBA 4, HBD 1, PSA 72.03, QED 0.67
Compound (SMILES): Cc1cccc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)n1
InChIKey: SOAGHVVXWUSYSB-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.49, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccccn1)c1cccs1
InChIKey: IQIODOIMEBNHJN-UKTHLTGXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 217.3, ALogP 2.98, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1csc(-c2cccnc2)n1
InChIKey: VPVPMIHIQLCYFF-VULFUBBASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.37, ALogP 4.4, HBA 7, HBD 1, PSA 91.03, QED 0.39
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O
InChIKey: CJJFNGJRCGJKJP-ZVHZXABRSA-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 401.47, ALogP 3.74, HBA 7, HBD 1, PSA 85.3, QED 0.52
Compound (SMILES): COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1O
InChIKey: HPVVEEALGSWGAM-OQLLNIDSSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 12271 nM (pChEMBL 4.909999847412109)
Descriptors: MW 287.28, ALogP 2.76, HBA 6, HBD 2, PSA 96.99, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: WVDJVZCLXNOQCZ-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.24, ALogP 2.56, HBA 9, HBD 2, PSA 174.04, QED 0.45
Compound (SMILES): COc1cc(/C=N/Nc2ccc(C)cc2)cc(Br)c1O.Cl
InChIKey: YSIISRCGXGRKFH-WWIHJBQESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.2, ALogP 3.92, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)c3ccccc3n2)o1
InChIKey: MYSMWBRAQFWBLL-SRZZPIQSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.36, ALogP 4.07, HBA 7, HBD 1, PSA 123.77, QED 0.31
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
InChIKey: ZCYRABKIGMKRBI-LVZFUZTISA-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 354.45, ALogP 4.4, HBA 5, HBD 1, PSA 71.78, QED 0.82
Compound (SMILES): COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)cc(OC)c1O
InChIKey: FHXJMTSRDQRRCZ-GIJQJNRQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.32, ALogP 2.18, HBA 6, HBD 2, PSA 92.51, QED 0.67
Compound (SMILES): CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F
InChIKey: FSMVIBBHLWPBMC-NCAUGAEKSA-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 491.89, ALogP 3.67, HBA 10, HBD 1, PSA 106.88, QED 0.29
Compound (SMILES): CCOC(=O)C(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UGCIJWMHXLSZSU-ZROIWOOFSA-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 324.29, ALogP 2.49, HBA 8, HBD 1, PSA 136.97, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc1
InChIKey: HGRLOELHPCRQNR-OQKWZONESA-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 334.38, ALogP 2.8, HBA 4, HBD 2, PSA 79.37, QED 0.54
Compound (SMILES): Cc1ccsc1/C=N/Nc1ncc(Cl)cc1Cl
InChIKey: QQUJYZVNAWLXNP-GIDUJCDVSA-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 286.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): CC1CCN(Cc2c(C(=O)N/N=C/c3cc(Cl)ccc3O)nnn2-c2nonc2N)CC1
InChIKey: GADJZTQXTAHQQO-LSFURLLWSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2674 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.9, ALogP 1.59, HBA 11, HBD 3, PSA 160.58, QED 0.37
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: KWPFCUBSHONXMQ-OMCISZLKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Nc2nncn2N)cc1
InChIKey: CZTPFVJLANCIEZ-OVCLIPMQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.33, ALogP 1.74, HBA 6, HBD 2, PSA 81.12, QED 0.5
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: XIWVYGPWWJJNFK-KGENOOAVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.42, ALogP 2.85, HBA 6, HBD 0, PSA 88.28, QED 0.45
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccs1
InChIKey: HNUSFGDHNCQHKJ-OVCLIPMQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.76, ALogP 3.94, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccco2)nc1-c1cccs1
InChIKey: VIJLSWRYLBYSJX-NVNXTCNLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5228.87 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.41, ALogP 3.87, HBA 7, HBD 2, PSA 79.52, QED 0.55
Compound (SMILES): C/C(=N\C1CC1)c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
InChIKey: QSNKRWVZFMPOLI-LPYMAVHISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.47, ALogP 4.83, HBA 6, HBD 1, PSA 63.3, QED 0.52
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1
InChIKey: MTTDOVPMVNGWCP-WOJGMQOQSA-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 298.35, ALogP 2.52, HBA 3, HBD 3, PSA 86.35, QED 0.57
Compound (SMILES): CCCn1c(N/N=C\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZGHYREVFGFLECC-QBWRGEQUSA-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 = 7025.4 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.4, ALogP 1.94, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)ccc1O
InChIKey: IKNDYKIMADXRFU-RQZCQDPDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.38, ALogP 2.42, HBA 5, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)o1
InChIKey: UFPPTMYOHYTKTC-RCCKNPSSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.5, ALogP 3.58, HBA 10, HBD 1, PSA 125.82, QED 0.42
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: XVZGGBMIHMNKKL-QGMBQPNBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.23, ALogP 3.82, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cccc(N/N=C/c2ccncc2)c1
InChIKey: WNQDZWBRSCRHEM-MSKUYSOUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.38, ALogP 2.69, HBA 6, HBD 2, PSA 91.63, QED 0.53
Compound (SMILES): C/C(CCc1oc2c(Br)cc(Br)cc2c1-c1ccc(C)o1)=N\O
InChIKey: KVQXCZPUDTWREV-AWQFTUOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.12, ALogP 6.31, HBA 4, HBD 1, PSA 58.87, QED 0.29
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OCC
InChIKey: VHZBDPMZKBVGLS-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.28, ALogP 4.56, HBA 5, HBD 2, PSA 80.15, QED 0.35
Compound (SMILES): CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)cc1
InChIKey: RNSWRCPMFKAFSC-UXEFFTOFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.38, ALogP 3.32, HBA 6, HBD 1, PSA 63.02, QED 0.75
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1nc2ccccc2n1C
InChIKey: OUTUVHKPTSVOEZ-YBFXNURJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 308.34, ALogP 3.11, HBA 5, HBD 2, PSA 79.51, QED 0.57
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccccc3O)nc2O)cc1OC
InChIKey: HNDKVDKUPQTCKF-RGVLZGJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.39, ALogP 2.34, HBA 9, HBD 3, PSA 121.98, QED 0.42
Compound (SMILES): COc1ccccc1NCC(=O)N/N=C/c1sccc1C
InChIKey: FUSRMUJJVVQNJQ-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.39, ALogP 2.63, HBA 5, HBD 2, PSA 62.72, QED 0.64
Compound (SMILES): O=C(/C=C(\O)c1ccccc1)C(=O)NNC(=O)c1ccccc1
InChIKey: ITLWLZXCJOTNDS-KAMYIIQDSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.31, ALogP 1.62, HBA 4, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/n1cncn1
InChIKey: QBJDQXYILXJKBC-RQZCQDPDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 2.71, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1O
InChIKey: YOJIHZDMXCCNAY-VCHYOVAHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.36, ALogP 1.89, HBA 6, HBD 3, PSA 104.53, QED 0.49