lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IFTHHVIKAXMTQT-XMHGGMMESA-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 324.38, ALogP 2.75, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): COCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1
InChIKey: SEHAYQWOTDLDTJ-LNVKXUELSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.48, ALogP 2.99, HBA 6, HBD 2, PSA 108.3, QED 0.67
Compound (SMILES): COc1cc(/C=N\NC(=O)c2cccc(Cl)c2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: MHYLKVHDOLALSC-KSEXSDGBSA-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 426.82, ALogP 4.21, HBA 7, HBD 1, PSA 115.95, QED 0.34
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1OC
InChIKey: AVBMADUELRNCEM-ZMOGYAJESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.43, ALogP 4.16, HBA 7, HBD 1, PSA 81.52, QED 0.4
Compound (SMILES): CC/C(=N\NC(=O)CSCc1ccccc1Br)c1ccc2c(c1)OCCO2
InChIKey: SNZXMXXNZNNMDT-OQKWZONESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.37, ALogP 4.38, HBA 5, HBD 1, PSA 59.92, QED 0.5
Compound (SMILES): CC(Oc1cccc(F)c1)c1ccnc2nc(/N=C/N(C)C)nn12
InChIKey: MNZCEZOYFDJLDX-VXLYETTFSA-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 328.35, ALogP 2.62, HBA 6, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): CCCCCCCC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: MMENZDHNVDPIIS-SFQUDFHCSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.25, ALogP 4.26, HBA 2, HBD 1, PSA 41.46, QED 0.43
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)cc1
InChIKey: UUWXAAWKRGMANU-OVCLIPMQSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 2.16, HBA 7, HBD 2, PSA 80.98, QED 0.57
Compound (SMILES): CCc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1
InChIKey: XOXBMXGQYWBHPJ-SRZZPIQSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.4, ALogP 2.37, HBA 6, HBD 2, PSA 125.14, QED 0.44
Compound (SMILES): COc1ccc(N(C(C)C(=O)N/N=C/c2cc(Br)c(C)o2)S(C)(=O)=O)cc1
InChIKey: QCQFERNMXWDZJF-VXLYETTFSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.33, ALogP 2.66, HBA 6, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(C)(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KAXGOGFCVGBBGH-ODLFYWEKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.41, ALogP 3.06, HBA 10, HBD 1, PSA 163.27, QED 0.2
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N
InChIKey: XYSIGAYVYVZRGR-VXLYETTFSA-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 417.5, ALogP 1.68, HBA 11, HBD 2, PSA 140.35, QED 0.37
Compound (SMILES): COc1ccc(N/N=C(\C=O)C(=O)c2ccco2)cc1
InChIKey: QLIRUHJBAUVDBZ-FOWTUZBSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.26, ALogP 2.14, HBA 6, HBD 1, PSA 80.9, QED 0.29
Compound (SMILES): COc1ccc(/C=N/N=C(\N)c2nonc2N)cc1
InChIKey: YBFDLDMEBSLOTC-MKMNVTDBSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.26, ALogP 0.4, HBA 7, HBD 2, PSA 124.91, QED 0.47
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: IQCQUXNRSVBJTA-GIDUJCDVSA-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 313.14, ALogP 2.11, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(C(=O)c2cnc(/N=C/N(C)C)s2)cc1
InChIKey: FBODAPOHPFTVSK-XDHOZWIPSA-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 330.46, ALogP 3.44, HBA 5, HBD 0, PSA 48.8, QED 0.44
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1
InChIKey: AEPLBJNNHCKHCC-YZSQISJMSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.51, ALogP 3.86, HBA 4, HBD 1, PSA 65.01, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(=O)C(CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZZKJKSIVYUCQBO-LQKURTRISA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.61, ALogP 4.56, HBA 7, HBD 2, PSA 122.93, QED 0.2
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2cccnc2)nc2ccccc12
InChIKey: LXUAVZRNWMOYRY-GYLHPZGVSA-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 423.43, ALogP 4.63, HBA 6, HBD 1, PSA 110.38, QED 0.28
Compound (SMILES): O=C(CN1CCCC1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: WEKHAHHLTDKMPK-WOJGMQOQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.36, ALogP 2.09, HBA 4, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): CCOc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: URVRQYARIFTBFL-LDADJPATSA-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 324.41, ALogP 3.51, HBA 6, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): Cc1cc(C)nc(N/N=C/C2=C(O)CC(c3ccc(F)cc3)CC2=O)n1
InChIKey: UWJSHNXLMLDXFZ-UFFVCSGVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.39, ALogP 3.59, HBA 6, HBD 2, PSA 87.47, QED 0.65
Compound (SMILES): C/C(=N/NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc(C)o1
InChIKey: PMPLNJWIDXJAFM-NDENLUEZSA-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 369.25, ALogP 4.59, HBA 4, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): CC(/N=C/c1nc(-c2ccccc2)oc1O)c1ccccc1
InChIKey: NRVBCTLTFUVESS-XDHOZWIPSA-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 292.34, ALogP 4.23, HBA 4, HBD 1, PSA 58.62, QED 0.73
Compound (SMILES): C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIKey: GWHREHZCEGKTEU-XQNSMLJCSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.41, ALogP 4.06, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1cccc([N+](=O)[O-])c1
InChIKey: FUPAWSGZKUYSQL-RIYZIHGNSA-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 258.24, ALogP 1.69, HBA 4, HBD 2, PSA 100.39, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1
InChIKey: QAYSLLWROURLTA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.35, ALogP 3.56, HBA 7, HBD 1, PSA 93.31, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cccs1
InChIKey: CGLSATDULSZFJC-WOJGMQOQSA-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 310.38, ALogP 3.76, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): Cc1c(C(=O)N/N=C/c2c(O)ccc3ccccc23)nnn1-c1nonc1N
InChIKey: FEOPBRQYHUEHRQ-UFWORHAWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.35, ALogP 1.16, HBA 10, HBD 3, PSA 157.34, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(C(=O)O)s1
InChIKey: MMUBRFKJTJOKNJ-LZYBPNLTSA-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 332.34, ALogP 2.33, HBA 6, HBD 2, PSA 97.22, QED 0.66
Compound (SMILES): N#Cc1c(-n2cccc2/C=N/O)sc2c1CCCC2
InChIKey: XAHBNRJWZMMMSW-CXUHLZMHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.35, ALogP 3.1, HBA 5, HBD 1, PSA 61.31, QED 0.52
Compound (SMILES): O=C(Cn1cc(/C=N/O)c2ccccc21)N1CCOCC1
InChIKey: SHQSYDVCBLXARK-CXUHLZMHSA-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 287.32, ALogP 1.31, HBA 5, HBD 1, PSA 67.06, QED 0.53
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccccc2)n(N)c1=O
InChIKey: ONCJZUQNLBBTAY-CXUHLZMHSA-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 286.34, ALogP 1.1, HBA 7, HBD 2, PSA 98.19, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)Nc1ccccc1
InChIKey: QVGGWSNMOYBZBJ-OQLLNIDSSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 300.27, ALogP 2.46, HBA 5, HBD 3, PSA 116.86, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)N/N=C\C=C\c1ccccc1
InChIKey: YHVCVPVYYBRMTA-MIAABOGCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.34, ALogP 2.37, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=S)Nc3ccccc3)CC2)=C(O)C1
InChIKey: UNPAQSFAFBLPMF-XQNSMLJCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.58, ALogP 3.27, HBA 5, HBD 2, PSA 68.17, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/n2cnnc2)c1
InChIKey: XLWQINDECVZCLQ-UUILKARUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.19, ALogP 0.77, HBA 7, HBD 1, PSA 106.44, QED 0.48
Compound (SMILES): Cc1c(/N=C/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: ZDBHDXWPCYLXHP-ODYMTFIRSA-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 386.5, ALogP 4.5, HBA 5, HBD 0, PSA 42.53, QED 0.62
Compound (SMILES): CCn1cc(C(=O)N/N=C(/C)c2ccc(F)cc2)c(=O)c2cc(F)c(N3CCCC3)cc21
InChIKey: QBPQGWLRWLMSDK-DICXZTSXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.48, ALogP 4.05, HBA 5, HBD 1, PSA 66.7, QED 0.48
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccc(O)cc1
InChIKey: AAMLNGFXXMFRGH-HYARGMPZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.48, ALogP 3.12, HBA 7, HBD 2, PSA 87.05, QED 0.5
Compound (SMILES): NC(=S)N/N=C/c1coc2ccccc2c1=O
InChIKey: YQOMHBIWKFONOC-WLRTZDKTSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.28, ALogP 0.96, HBA 4, HBD 2, PSA 80.62, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)NC=C1C(=O)OC(C)(C)OC1=O
InChIKey: VWAHHRFMNOZNFD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.29, ALogP 1.44, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: SUBYZJBUYFAWAF-OPEKNORGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.43, ALogP 2.78, HBA 10, HBD 3, PSA 174.66, QED 0.24
Compound (SMILES): CN(C)/C=N/NC(=O)c1ccc(Cl)cc1
InChIKey: WMRZQKCVTKPZEO-KPKJPENVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 225.68, ALogP 1.57, HBA 2, HBD 1, PSA 44.7, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccccn3)CC2)cc1
InChIKey: DAKABXDGJPAEFM-STZFKDTASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 0.85, HBA 6, HBD 1, PSA 94.97, QED 0.57
Compound (SMILES): CC(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)/C(=N/O)C(=O)Nc1ccccc1
InChIKey: MMZALVKEXIQGDI-JUYTWUFESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.34, ALogP 2.17, HBA 7, HBD 3, PSA 146.29, QED 0.31
Compound (SMILES): O=C(/C=C(/NCCO)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: KFJZVRQFMOJCQE-YRNVUSSQSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.67, ALogP 2.55, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): Nc1scc2c(C(=O)N/N=C/c3ccc(Cl)cc3)nn(-c3ccccc3)c(=O)c12
InChIKey: UZUIXDBNICTEFW-AUEPDCJTSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.89, ALogP 3.45, HBA 7, HBD 2, PSA 102.37, QED 0.39
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C/C(=O)c1cccs1
InChIKey: JKCCDJIULRSEDP-MDZDMXLPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.37, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc(O)c2)C1
InChIKey: DWDYHIJPKRQPNQ-MFKUBSTISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.53, ALogP 3.15, HBA 7, HBD 2, PSA 128.38, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)C1C2C=CC(C2)C1(C)C
InChIKey: XJDPPLAEDJQYHJ-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.39, ALogP 3.64, HBA 2, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: WNZDKEPHQWEHDD-ZMOGYAJESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.92, ALogP 2.07, HBA 6, HBD 2, PSA 94.47, QED 0.45
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)NCc2cccnc2)ccc1O
InChIKey: UUWHVSDJFZGFDC-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.33, ALogP 0.56, HBA 6, HBD 3, PSA 112.91, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)C(=O)N/N=C/c1cccs1
InChIKey: UTUKCQVCCREFDS-OQLLNIDSSA-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 303.34, ALogP 1.85, HBA 5, HBD 2, PSA 79.79, QED 0.51
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(NC(C)=O)ccc21
InChIKey: FHRLGMULKUYJSK-BZZOAKBMSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 484.6, ALogP 3.37, HBA 6, HBD 1, PSA 100.84, QED 0.54
Compound (SMILES): O=C(Cn1cncn1)N/N=C/c1ccccc1O
InChIKey: MRAQSSXSMHPHFT-WLRTZDKTSA-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 245.24, ALogP 0.13, HBA 6, HBD 2, PSA 92.4, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1O
InChIKey: CTCQKFMVJCBTET-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.28, ALogP 3.13, HBA 5, HBD 2, PSA 63.08, QED 0.66
Compound (SMILES): CN(/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1ccccc1
InChIKey: BEKVDSHORVQRTP-VHEBQXMUSA-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 356.47, ALogP 4.02, HBA 3, HBD 0, PSA 49.74, QED 0.52
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C
InChIKey: BLBYAGQBGLGYMY-DJKKODMXSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 330.45, ALogP 4.16, HBA 4, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccc2Cl)c1
InChIKey: RWNPFSDTBKMRDL-OVCLIPMQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.69, ALogP 3.4, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIKey: DWLAPAUAIACWEG-DNTJNYDQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.64, ALogP 5.42, HBA 3, HBD 0, PSA 38.66, QED 0.39
Compound (SMILES): COc1ccc(C(=O)O/N=C(/C(N)=O)P(=O)(OC(C)C)OC(C)C)cc1
InChIKey: ATGSAVLNDSTWSU-SDXDJHTJSA-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 386.34, ALogP 2.69, HBA 8, HBD 1, PSA 126.51, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N/N=C/c2cccnc2)c1
InChIKey: YUBUBZFCUPJTRT-LICLKQGHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 1.8, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): COc1ccc(/C=N\NC(=O)/C(=C\Nc2nccc(C)n2)NC(=O)c2ccccc2)cc1
InChIKey: WTAPNQLJGXVTTG-GBLDUJJRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.47, ALogP 2.63, HBA 7, HBD 3, PSA 117.6, QED 0.29
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccccc3C)/c(=N/NS(=O)(=O)c3ccccc3)oc12
InChIKey: BTRAPYUJJUOJQX-LCUIJRPUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.52, ALogP 3.8, HBA 6, HBD 2, PSA 110, QED 0.42
Compound (SMILES): COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1
InChIKey: RGBOVXWSXCIOLZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.33, ALogP 2.6, HBA 5, HBD 0, PSA 56.48, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1
InChIKey: WGJDLVSKFYRJIA-STBIYBPSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.53, ALogP 4.83, HBA 4, HBD 1, PSA 65.01, QED 0.34
Compound (SMILES): COc1cc(/C=N/NC(=S)NCC2CCCO2)cc(OC)c1OC
InChIKey: JMIKETZXJPBZNZ-GIJQJNRQSA-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 353.44, ALogP 1.69, HBA 6, HBD 2, PSA 73.34, QED 0.44
Compound (SMILES): CCc1ccccc1NC(=O)C/C(C)=N/NC(=O)COc1ccccc1C
InChIKey: FBNSNJHDMNSJHE-XQNSMLJCSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 367.45, ALogP 3.46, HBA 4, HBD 2, PSA 79.79, QED 0.55
Compound (SMILES): Cc1cccc(C)c1/N=C1\C(Cl)=C(O)OC1OC(=O)c1ccccc1
InChIKey: YQRCOCZMBWAGAV-LTGZKZEYSA-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 357.79, ALogP 4.56, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): C=CC/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC=C
InChIKey: QDQKZMIYVMNSMU-ZXTBRZHZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.83, ALogP 3.98, HBA 3, HBD 0, PSA 32.67, QED 0.61
Compound (SMILES): CCOc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1
InChIKey: FOMAKIWUXGJIKO-RGVLZGJSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.35, ALogP 2.96, HBA 5, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): COc1ccc(C2CC2/C(=N/O)c2ccccc2)cc1
InChIKey: SVZRWBOWZMYECF-ISLYRVAYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.33, ALogP 3.68, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): CN1/C(=C/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21
InChIKey: LZCHAVSEFVJHKB-XLECEWEHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.41, ALogP 3.62, HBA 5, HBD 1, PSA 87.84, QED 0.51
Compound (SMILES): O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1cc(O)cc(O)c1
InChIKey: DVDHQBQYQQEKRS-FBCYGCLPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.74, ALogP 2.62, HBA 6, HBD 3, PSA 112.13, QED 0.49
Compound (SMILES): CN(C)/C=N/CCn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIKey: ZRPROVWUTASNGM-SJDTYFKWSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.42, ALogP -1.14, HBA 9, HBD 0, PSA 89.89, QED 0.49
Compound (SMILES): CCCCCCCNC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: GRKHXMSXOWUSCN-SDXDJHTJSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 313.44, ALogP 4.15, HBA 3, HBD 1, PSA 46.17, QED 0.45
Compound (SMILES): COc1cccc(/C=N\NC(=O)c2sc(N)nc2C)c1OC
InChIKey: ZSLHYHXQTPUMHR-APSNUPSMSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.37, ALogP 1.81, HBA 7, HBD 2, PSA 98.83, QED 0.65
Compound (SMILES): COc1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1
InChIKey: ATGWZTWNHUIYMD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.27, ALogP 3.4, HBA 6, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): Cc1nc(Cl)cc(N/N=C/c2ccc(O)cc2)n1
InChIKey: UAZSEFBSZCQEGM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.7, ALogP 2.59, HBA 5, HBD 2, PSA 70.4, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2ccccn2)c1
InChIKey: NFTQPJVUAHNPTC-BQYQJAHWSA-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 226.24, ALogP 3.16, HBA 3, HBD 0, PSA 56.03, QED 0.6
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1ccc2nncn2n1
InChIKey: XCOJLYRENFEJFB-ZMZMSIHFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.29, ALogP 2.24, HBA 6, HBD 1, PSA 67.47, QED 0.58
Compound (SMILES): CCOc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1OC
InChIKey: LGSHRAQSQLXYDY-UDWIEESQSA-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 384.46, ALogP 3.44, HBA 8, HBD 1, PSA 70.76, QED 0.48
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(OCCC(C)C)cc2)c(C)c1
InChIKey: YVKXIXIOAZCNKR-HYARGMPZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.53, ALogP 5.05, HBA 3, HBD 2, PSA 45.65, QED 0.41
Compound (SMILES): NC(=S)N/N=C/c1coc2ccc(O)cc2c1=O
InChIKey: JVLHVDYXVOCPDL-YIXHJXPBSA-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 263.28, ALogP 0.67, HBA 5, HBD 3, PSA 100.85, QED 0.42
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1
InChIKey: WFDIMLDAQZNTTP-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.39, ALogP 2.02, HBA 3, HBD 3, PSA 65.52, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O
InChIKey: KEICYBVQMBWHCA-DEDYPNTBSA-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  57470 nM (pChEMBL 4.241000175476074)
Descriptors: MW 403.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.3, QED 0.57
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1ccncc1
InChIKey: SXGQKRMDOXRNTQ-QOMWVZHYSA-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 447.45, ALogP 1.61, HBA 9, HBD 0, PSA 117.15, QED 0.33
Compound (SMILES): O=C(N/N=C/C1C(c2ccccc2)C1(Cl)Cl)c1cccc(Br)c1
InChIKey: GXIXHYZWZPAUCO-UFFVCSGVSA-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 412.11, ALogP 4.75, HBA 2, HBD 1, PSA 41.46, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccccn1
InChIKey: HYLQDUPFGMBLGV-YDZHTSKRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.8, ALogP 3.72, HBA 5, HBD 1, PSA 80.65, QED 0.32
Compound (SMILES): Cc1ccn2c(/C=N/OCc3cccc(F)c3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: HVFWLCCZBLOLKI-DHRITJCHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.85, ALogP 5.65, HBA 4, HBD 0, PSA 38.89, QED 0.32
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIKey: FSJVRGKMXHOSLS-AWQFTUOYSA-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 417.26, ALogP 3.45, HBA 6, HBD 1, PSA 81.65, QED 0.47
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3c(O)ccc4ccccc34)sc1CC2
InChIKey: OMXLJPJHRBQBCC-ZMOGYAJESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.48, ALogP 5.53, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): CCSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1
InChIKey: UJXFXIQIQLBQHP-WYMPLXKRSA-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 511.41, ALogP 5.07, HBA 9, HBD 2, PSA 109.31, QED 0.27