lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccc(F)cc2)s1
InChIKey: DWHQGKVVKSLONA-XDOYNYLZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.41, ALogP 2.84, HBA 8, HBD 0, PSA 79.12, QED 0.61
Compound (SMILES): Cc1ccc(COc2ccc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cc1
InChIKey: GIUNLFUBZUSFMT-MTDXEUNCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.55, ALogP 4.17, HBA 5, HBD 1, PSA 63.16, QED 0.42
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ATRMMZPTDQVPTC-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.41, ALogP 2.16, HBA 6, HBD 2, PSA 107.72, QED 0.58
Compound (SMILES): Fc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: GNEZZMCKIJMSIT-VCHYOVAHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 328.37, ALogP 3.17, HBA 6, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)CN1CCCCC1)c1ccccc1O
InChIKey: XOKNGWOUDCXUOE-FOWTUZBSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.35, ALogP 1.72, HBA 4, HBD 2, PSA 64.93, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1cccs1
InChIKey: NLYJMWLCLLGKHA-XDHOZWIPSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 371.49, ALogP 3.32, HBA 7, HBD 1, PSA 72.17, QED 0.41
Compound (SMILES): CCc1cccc(C)c1/N=C/c1c(O)oc2ccccc2c1=O
InChIKey: OGSVYHGZKRZBED-RGVLZGJSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.35, ALogP 4.12, HBA 4, HBD 1, PSA 62.8, QED 0.74
Compound (SMILES): Cc1cccc(N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: AQSOZKVNPGTRAZ-OVCLIPMQSA-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 258.28, ALogP 2.56, HBA 5, HBD 4, PSA 85.08, QED 0.39
Compound (SMILES): CCC(/C=N/NC(=O)C(=O)N/N=C/C(CC)CC)CC
InChIKey: XWDAAHDDFHABBX-KAVGSWPWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.39, ALogP 2.06, HBA 4, HBD 2, PSA 82.92, QED 0.41
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)n(N)c1=O
InChIKey: INDDBIGFCNMJAH-LZYBPNLTSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.34, ALogP 0.8, HBA 8, HBD 3, PSA 118.42, QED 0.44
Compound (SMILES): CCOc1ccc(OCC)c(/N=c2\oc3c(C)ncc(CO)c3cc2C(N)=O)c1
InChIKey: YHWALNZGWNGIGF-FLFQWRMESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.43, ALogP 2.76, HBA 7, HBD 2, PSA 120.17, QED 0.63
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)C(c1ccncc1)N1CCOCC1
InChIKey: BOJCAAPVCILKTL-LPYMAVHISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.31, ALogP 2.38, HBA 6, HBD 1, PSA 76.05, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: VNABNPZHVUBQPC-CJLVFECKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.51, ALogP 1.66, HBA 9, HBD 1, PSA 78.35, QED 0.57
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: BUHIIVNDQZOLBH-OEAKJJBVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.41, ALogP 3.38, HBA 6, HBD 2, PSA 122.93, QED 0.33
Compound (SMILES): CCOc1ccc2nc3c(cc2c1)CN(CCCO)/C(=N\CCOC)S3
InChIKey: DNLHLTHAHUZYPU-FMQUCBEESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.49, ALogP 2.93, HBA 6, HBD 1, PSA 67.18, QED 0.72
Compound (SMILES): COC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: YDMFZDFVCOETNT-WRFVMNGSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.3, ALogP 2.59, HBA 6, HBD 1, PSA 90.13, QED 0.3
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: RZLDQCPWBBEYSG-OVCLIPMQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.27, ALogP 1.91, HBA 7, HBD 1, PSA 115.04, QED 0.45
Compound (SMILES): C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1cccc(N)c1
InChIKey: OQFSEOVGOKWHAS-OEAKJJBVSA-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 317.4, ALogP 3.87, HBA 5, HBD 2, PSA 76.19, QED 0.43
Compound (SMILES): Cc1cccc(CC2SC(N/N=C/c3ccco3)=NC2=O)c1
InChIKey: SADHMYJQSKMGEZ-LICLKQGHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.38, ALogP 2.75, HBA 5, HBD 1, PSA 66.96, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc2c(c1)OCO2
InChIKey: AGAFTQRVIJDJGH-UFFVCSGVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.23, ALogP 4.2, HBA 5, HBD 1, PSA 73.06, QED 0.51
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C)ccc1[N+](=O)[O-])=C(\O)OCC
InChIKey: ZWEULDMRQRWEOD-CBYOLGTLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.32, ALogP 2.97, HBA 7, HBD 1, PSA 111.26, QED 0.21
Compound (SMILES): CN1CCN(Cc2c(C(=O)N/N=C/c3cccc(Br)c3)nnn2-c2nonc2N)CC1
InChIKey: IFJSHJUFNIZMNX-UFFVCSGVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.34, ALogP 0.51, HBA 11, HBD 2, PSA 143.59, QED 0.37
Compound (SMILES): CNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C
InChIKey: DYTIFCLMZKNCDC-LZYBPNLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 2.2, HBA 6, HBD 3, PSA 88.4, QED 0.33
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccccc1C(F)(F)F)Sc1ncc(C(F)(F)F)cc1Cl
InChIKey: YCXUTBXRLVAPLC-NTEUORMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.82, ALogP 6.38, HBA 5, HBD 1, PSA 51.22, QED 0.23
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1cncc(Br)c1
InChIKey: LPADZIGBQWDSQS-FBHDLOMBSA-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 418.68, ALogP 3.76, HBA 5, HBD 1, PSA 72.17, QED 0.52
Compound (SMILES): CCCOc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BMOJSMHJGXWXEU-DEDYPNTBSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.45, ALogP 3.38, HBA 5, HBD 2, PSA 88.79, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey: XSKMWTAYFDOMOC-OQWQSLAYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.5, ALogP 3.63, HBA 5, HBD 3, PSA 117.09, QED 0.18
Compound (SMILES): COc1cc(/C=N/OCC(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccc(Cl)cc1
InChIKey: KQXMNMCLBVIZNF-MZJWZYIUSA-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 452.94, ALogP 5.53, HBA 5, HBD 1, PSA 69.15, QED 0.34
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=N/O)cc2)o1
InChIKey: VGSFEFLEIBQFPB-OVCLIPMQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.26, ALogP 2.45, HBA 6, HBD 1, PSA 81.26, QED 0.39
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: XGQMTOJDEWDFKW-GZIVZEMBSA-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 503.89, ALogP 6.03, HBA 7, HBD 1, PSA 67.24, QED 0.23
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1ccc(O)cc1
InChIKey: WQKUOSBBLVUWOD-YBEGLDIGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.28, ALogP 1.94, HBA 4, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1cccnc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: JEQAZKVGRSZTDO-ZZIIXHQDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.47, ALogP 3.89, HBA 4, HBD 2, PSA 74.58, QED 0.38
Compound (SMILES): CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(O)cc1
InChIKey: SCKXXMPRDJDAED-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.8, ALogP 4.09, HBA 6, HBD 2, PSA 79.87, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1cc(N=Nc2ccccc2)ccc1O
InChIKey: UWKPHOGHGAFFKY-VFSVOFHZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.38, ALogP 4.67, HBA 6, HBD 2, PSA 95.64, QED 0.48
Compound (SMILES): S=C(NCc1ccccc1)N/N=C/c1cccs1
InChIKey: HLELKYXLZHJXFY-XNTDXEJSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.4, ALogP 2.75, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Fc1cccc(/C=N/Nc2ccc3ccccc3n2)c1
InChIKey: OXOWRQJOJPMAHC-WOJGMQOQSA-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 265.29, ALogP 3.82, HBA 3, HBD 1, PSA 37.28, QED 0.58
Compound (SMILES): Cc1ccsc1/C=c1\sc2ncnn2c1=O
InChIKey: FZXGDHIJMAVCSO-YWEYNIOJSA-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 249.32, ALogP 1.07, HBA 6, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl
InChIKey: AGLSTAVNMVELAE-RQVUTRMESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.31, ALogP 5.1, HBA 6, HBD 1, PSA 52.3, QED 0.47
Compound (SMILES): Cc1csc(N/N=C/c2c(F)cccc2Cl)n1
InChIKey: FBHDZLAOIJKVRR-LHHJGKSTSA-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 269.73, ALogP 3.69, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cc2c(cc1Br)OCO2
InChIKey: ZOSIQSVYSJFWEA-ZBJSNUHESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.37, ALogP 4.81, HBA 7, HBD 1, PSA 86.58, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1cccc(Br)c1
InChIKey: KEOSIUJMIBTZQW-UFFVCSGVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.25, ALogP 2.1, HBA 5, HBD 2, PSA 89.02, QED 0.58
Compound (SMILES): O=c1/c(=C/c2ccco2)sc2n1CN(c1cccc(Br)c1)CN=2
InChIKey: LWZOGJIHATWXBD-ZSOIEALJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.26, ALogP 2.15, HBA 6, HBD 0, PSA 50.74, QED 0.67
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: WMVOYUMBLZZIIS-FSJBWODESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.32, ALogP 4.3, HBA 6, HBD 2, PSA 96.59, QED 0.42
Compound (SMILES): Cc1cc(O)c(/C=N/c2ccccn2)c(=O)o1
InChIKey: QOTRSSNFSSWZCT-VGOFMYFVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.22, ALogP 1.8, HBA 5, HBD 1, PSA 75.69, QED 0.8
Compound (SMILES): Cc1cc(C)n2nc(C(=O)N/N=C/c3ccccc3Cl)nc2n1
InChIKey: KSIAKUVNHGPSJO-CAOOACKPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.76, ALogP 2.16, HBA 6, HBD 1, PSA 84.54, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(/C=N/c3ccccc3)c(O)o2)cc1
InChIKey: DSRMRUMUZRABLU-WOJGMQOQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.31, ALogP 4.11, HBA 4, HBD 1, PSA 58.62, QED 0.73
Compound (SMILES): O=[N+]([O-])C/C(=N\N=C/c1oc(O)c2ccccc12)Nc1ccc(Cl)cc1
InChIKey: JOTHNPPFGOYORF-OCKHKDLRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.77, ALogP 3.91, HBA 6, HBD 2, PSA 113.26, QED 0.3
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1ccncc1
InChIKey: XUHWFHUIKUQMOV-UFFVCSGVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.22, ALogP 3.52, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): COc1ccc2c3ncn(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(O)c-3nc2c1
InChIKey: QNVWCKHJEDARPZ-LGJNPRDNSA-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 431.5, ALogP 3.74, HBA 8, HBD 1, PSA 85, QED 0.47
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)C2CC2)n(C)c1C
InChIKey: DLNNMFIRZRJFFB-SEYXRHQNSA-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 268.34, ALogP 1.41, HBA 5, HBD 0, PSA 60.66, QED 0.78
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccncc1
InChIKey: RJPUCKRJCKBYIH-LICLKQGHSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 269.3, ALogP 1.92, HBA 4, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1CN1CCCC1
InChIKey: MHUDMTZIWKDSEI-ODCIPOBUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.29, ALogP 1.9, HBA 10, HBD 2, PSA 140.35, QED 0.43
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: KESBEJWZTZVIDJ-YDZHTSKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.85, ALogP 4.04, HBA 4, HBD 2, PSA 79.37, QED 0.5
Compound (SMILES): CCOc1cccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c1O
InChIKey: KRQZPYPURIYBQW-KAMYIIQDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.4, ALogP 3.05, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: UVIFERAYLTZJQN-WVVFEJFTSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 483.28, ALogP 3.87, HBA 6, HBD 2, PSA 126.84, QED 0.23
Compound (SMILES): NC(=O)c1cc2ccccc2o/c1=N/Cc1ccccc1
InChIKey: FHCPHDWRWAJOKQ-HTXNQAPBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.31, ALogP 2.63, HBA 3, HBD 1, PSA 68.59, QED 0.8
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccccc1
InChIKey: ZWKOMYUALCFNRT-XDHOZWIPSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.79, ALogP 3.21, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): Cc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: FMUYBNRWFQLFLY-SFQUDFHCSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 238.33, ALogP 3.81, HBA 2, HBD 0, PSA 15.6, QED 0.74
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1cccc(Br)c1
InChIKey: KEBXPFAGRKKALO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.27, ALogP 2.91, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: SVXPZUCBUPMPKL-JVWAILMASA-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 410.47, ALogP 5.26, HBA 4, HBD 1, PSA 63.83, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl
InChIKey: JIPMMITYJSEYFE-CNHKJKLMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.72, ALogP 3.38, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: JHRXGZWHHGANFJ-ZMOGYAJESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.46, ALogP 3.98, HBA 10, HBD 4, PSA 129.72, QED 0.23
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: WTAQGOMWUXSCDU-XDHOZWIPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.37, ALogP 2.29, HBA 5, HBD 1, PSA 63.16, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2)cnn1C
InChIKey: QEEJQGBRRZKRTF-RGVLZGJSSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.38, ALogP 3.34, HBA 7, HBD 1, PSA 111.65, QED 0.4
Compound (SMILES): NC(=S)N/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3
InChIKey: VBDLLTJWFFBEAG-UBKPWBPPSA-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 368.26, ALogP 2.95, HBA 4, HBD 3, PSA 83.78, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/N(C)C
InChIKey: VUSAUTUOLJGHAS-WOJGMQOQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.43, ALogP 4.12, HBA 4, HBD 0, PSA 41.9, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccco3)n2)c1)N1CCOCC1
InChIKey: CPKCQDLLHVZCPI-XDHOZWIPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.5, ALogP 2.87, HBA 8, HBD 1, PSA 97.03, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CO/N=C(\C)c2cccs2)cc1
InChIKey: HUXVJOMLGAZMII-GZTJUZNOSA-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 304.37, ALogP 3.14, HBA 5, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1c[nH]c2ccccc12
InChIKey: ADBBSOYEJZICJG-QGMBQPNBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.3, ALogP 2.55, HBA 5, HBD 3, PSA 120.62, QED 0.39
Compound (SMILES): C/N=C(C)/C(C(=O)c1ccccc1F)=C(/O)OC
InChIKey: VRLPPYYFEMUTCL-QQEHOYNFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.26, ALogP 2.52, HBA 4, HBD 1, PSA 58.89, QED 0.39
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cnccn1
InChIKey: JCXNBBRWYGKTEL-AQHRCUNFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 252.28, ALogP 1.91, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): CCOc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O
InChIKey: YDHDGMFTIJVYJZ-VXLYETTFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.37, ALogP 2.83, HBA 8, HBD 2, PSA 96.93, QED 0.43
Compound (SMILES): CN(C)/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SCBVCOBSFZUCNV-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.29, ALogP 2.82, HBA 3, HBD 0, PSA 31.2, QED 0.62
Compound (SMILES): Cc1cs/c(=N\N=C2CCCCC2)n1Cc1ccco1
InChIKey: BUNXLLQYGTZADP-ICFOKQHNSA-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 289.4, ALogP 3.72, HBA 5, HBD 0, PSA 42.79, QED 0.79
Compound (SMILES): COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccccc3)C1=O)S2
InChIKey: FMRWNWMVQMDQIC-SLJQUXCSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.6, ALogP 5.74, HBA 6, HBD 0, PSA 45.14, QED 0.47
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccccc2C(F)(F)F)n1
InChIKey: ZIJISLNRAFEQTR-REZTVBANSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.25, ALogP 2.96, HBA 5, HBD 2, PSA 70.4, QED 0.67
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc(Cl)cc3)o2)ccc1Cl
InChIKey: HKWMOIVOYBWHTM-UFFVCSGVSA-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 375.21, ALogP 5.4, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CCCC(C)C2)n[nH]1
InChIKey: JIPQXCSFBOAAMS-GXDHUFHOSA-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.3, ALogP 2.01, HBA 3, HBD 2, PSA 70.14, QED 0.77
Compound (SMILES): CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIKey: XIGZNEDBFOLPRL-SRZZPIQSSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.39, ALogP 3.43, HBA 8, HBD 2, PSA 140.09, QED 0.35
Compound (SMILES): Cc1cc(N/N=C/c2cccc(F)c2)nc(NCc2ccccc2)n1
InChIKey: XHMJOWSQIAUPAK-LPYMAVHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.39, ALogP 3.98, HBA 5, HBD 2, PSA 62.2, QED 0.53
Compound (SMILES): C/C(=N\c1cc(C(=O)c2ccccc2)ccc1N)C1=C(O)CC(C)(C)CC1=O
InChIKey: SXRRFTUTJPTKON-AFUMVMLFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.46, ALogP 4.79, HBA 5, HBD 2, PSA 92.75, QED 0.46
Compound (SMILES): Fc1ccc(N/N=C/c2cccnc2)c(F)c1
InChIKey: DIJQLFUUDNHTBF-LZYBPNLTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.22, ALogP 2.81, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)N/N=C(\CC(=O)C(F)(F)F)c1ccco1
InChIKey: DPKCPYZVBAZVSD-HMMGSGLESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.28, ALogP 1.59, HBA 6, HBD 1, PSA 98.7, QED 0.37
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: QJXZWTJGKKYBCR-SSDVNMTOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.59, ALogP 4.55, HBA 7, HBD 2, PSA 83.03, QED 0.24
Compound (SMILES): COc1ccc(C2=C(SC)C/C2=N\C(C)(C)C)cc1
InChIKey: VAFXEDSHHMPNAU-GHRIWEEISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.42, ALogP 4.41, HBA 3, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)cc1
InChIKey: NXAITCVPAUWQJG-XDJHFCHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.39, ALogP 4.35, HBA 3, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: QGPCRLUSDYAPAL-DHRITJCHSA-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 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 534.45, ALogP 5.11, HBA 7, HBD 2, PSA 105.45, QED 0.25
Compound (SMILES): O=c1c2ccccc2ncn1/N=C/c1ccccc1
InChIKey: GPQDPPIXNLRXPD-LICLKQGHSA-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 249.27, ALogP 2.28, HBA 4, HBD 0, PSA 47.25, QED 0.65
Compound (SMILES): COCc1c(C(=O)N/N=C(/C)c2ccccc2)nnn1-c1nonc1N
InChIKey: CDUPCAHLDQPXSS-MFOYZWKCSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.35, ALogP 0.53, HBA 10, HBD 2, PSA 146.34, QED 0.48
Compound (SMILES): CC(/C=N/n1cnnc1)=C\c1ccccc1
InChIKey: TUAGATMTKGEPHX-YQQAFNMCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 212.26, ALogP 2.22, HBA 4, HBD 0, PSA 43.07, QED 0.73
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])CCC2
InChIKey: PMZBGUZHBSTEOQ-CAPFRKAQSA-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 388.45, ALogP 3.01, HBA 6, HBD 2, PSA 127.69, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIKey: PBEIAQYKTXKQGF-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.24, ALogP 2.78, HBA 4, HBD 2, PSA 78.76, QED 0.64
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: BWZUGBXADZNRJQ-CIAFOILYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.4, ALogP 2.92, HBA 7, HBD 1, PSA 111.65, QED 0.38
Compound (SMILES): Cn1c(=O)cc(C(=O)N/N=C/c2ccc(F)cc2)[nH]c1=O
InChIKey: RSZUJISUKGMDJN-VIZOYTHASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.25, ALogP -0.02, HBA 5, HBD 2, PSA 96.32, QED 0.61
Compound (SMILES): c1ccc(CO/N=C(\c2ccc(C3CC3)nc2)C2CC2)cc1
InChIKey: FUWDPNFEBVVMRD-VZCXRCSSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.38, ALogP 4.29, HBA 3, HBD 0, PSA 34.48, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/NC2=NCCCCC2)c(O)c1
InChIKey: RQPWSMAAULZNTD-OQLLNIDSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.3, ALogP 1.99, HBA 5, HBD 3, PSA 77.21, QED 0.55