lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)o1
InChIKey: CXKIWVHNHCWXGG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: HCYYCTWKTBNBOC-WSDLNYQXSA-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 430.92, ALogP 4.47, HBA 7, HBD 2, PSA 84.84, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1667.18 nM (pChEMBL 5.78000020980835)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)o1
InChIKey: CXKIWVHNHCWXGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: HCYYCTWKTBNBOC-WSDLNYQXSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 430.92, ALogP 4.47, HBA 7, HBD 2, PSA 84.84, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: PubChem BioAssay. Caspase 9 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-06_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10090 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-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 = 5442 nM (pChEMBL 5.260000228881836)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate WMJ22)(HIV-1)
UniProt: P05866
Assay: PUBCHEM_BIOASSAY: Dose response biochemical assay to identify inhibitors of the HIV Rev - RRE RNA interaction (disruption of protein-RNA interaction). (Class of assay: confirmatory) [Related pubchem assays: 837, 704 ]
Measurement: IC50 > 79370 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: O81014
Assay: PUBCHEM_BIOASSAY: Confirmatory Assay for Inhibitors of Human Galactosidase (GALK): CDP-Me assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 47269 nM (pChEMBL 4.329999923706055)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  5902 nM (pChEMBL 5.229000091552734)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  7330 nM (pChEMBL 5.135000228881836)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  21100 nM (pChEMBL 4.676000118255615)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  15610 nM (pChEMBL 4.807000160217285)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: MBCVHPFSMIMELC-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71427 nM (pChEMBL 4.145999908447266)
Descriptors: MW 443.48, ALogP 2.57, HBA 8, HBD 1, PSA 113.22, QED 0.4
Compound (SMILES): Nc1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: TYPNMGOVFQIUNI-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.36, ALogP 4.1, HBA 2, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMPHMVSVRAFTGZ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 402.41, ALogP 4.3, HBA 6, HBD 1, PSA 90.66, QED 0.48
Compound (SMILES): Cc1ccc(Oc2ncccc2NC(=O)CCCC(=O)O)c2c1CCC2
InChIKey: AIBHAPAFWTXDCG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.41, ALogP 3.86, HBA 4, HBD 2, PSA 88.52, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1
InChIKey: GDLWEUDNXAFPQE-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.46, ALogP 4.29, HBA 6, HBD 1, PSA 90.66, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)C(C)OC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: BMVUSLKOVMDBLC-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.46, ALogP 4.37, HBA 6, HBD 1, PSA 90.66, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMPHMVSVRAFTGZ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.41, ALogP 4.3, HBA 6, HBD 1, PSA 90.66, QED 0.48
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: MBCVHPFSMIMELC-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71427 nM (pChEMBL 4.145999908447266)
Descriptors: MW 443.48, ALogP 2.57, HBA 8, HBD 1, PSA 113.22, QED 0.4
Compound (SMILES): Nc1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: TYPNMGOVFQIUNI-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.36, ALogP 4.1, HBA 2, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMPHMVSVRAFTGZ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 402.41, ALogP 4.3, HBA 6, HBD 1, PSA 90.66, QED 0.48
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1
InChIKey: GDLWEUDNXAFPQE-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.46, ALogP 4.29, HBA 6, HBD 1, PSA 90.66, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)C(C)OC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: BMVUSLKOVMDBLC-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.46, ALogP 4.37, HBA 6, HBD 1, PSA 90.66, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMPHMVSVRAFTGZ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.41, ALogP 4.3, HBA 6, HBD 1, PSA 90.66, QED 0.48
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)CCO2)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: GAOGWKPHPDGMFG-RIYZIHGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 380.25, ALogP 4.27, HBA 4, HBD 0, PSA 67.16, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCCN(Cc2c(F)cccc2Cl)CC1
InChIKey: XKZADBYVTHXRMU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 432.95, ALogP 4.53, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIKey: FZDNUAJUNQNBJK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 412.9, ALogP 4.82, HBA 4, HBD 0, PSA 70.4, QED 0.58
Compound (SMILES): CSc1nc(N)nc(-c2ccncc2)n1
InChIKey: WGDAEWQPJSGFPO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 219.27, ALogP 1.24, HBA 6, HBD 1, PSA 77.58, QED 0.77
Compound (SMILES): Nc1cnccn1
InChIKey: XFTQRUTUGRCSGO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 95.11, ALogP 0.06, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): CSc1nc(N)nc(SCc2ccc(Cl)cc2)n1
InChIKey: HTIZIZPBDXREDJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.82, ALogP 3.12, HBA 6, HBD 1, PSA 64.69, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C)nc(N)n2)cc1
InChIKey: XUOYIZBDMDPDEJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 263.32, ALogP 1.51, HBA 5, HBD 1, PSA 85.94, QED 0.83
Compound (SMILES): CSc1nc(N)nc(SCc2ccccc2)n1
InChIKey: OSWVJUUBKZFLNF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia coli after 1 hr using 10 mM of ATP and malachite green by microplate reader
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.38, ALogP 2.47, HBA 6, HBD 1, PSA 64.69, QED 0.86
Compound (SMILES): Cc1cc(-c2ccc3c4c(cccc24)COC3)nc(N)n1
InChIKey: RUGFWNOTXBMCJB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 277.33, ALogP 3.22, HBA 4, HBD 1, PSA 61.03, QED 0.74
Compound (SMILES): CSc1nc(N)nc(-c2ccccc2C)n1
InChIKey: FQJFNAVQVZPULA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 232.31, ALogP 2.15, HBA 5, HBD 1, PSA 64.69, QED 0.8
Compound (SMILES): CSc1nc(N)nc(-c2ccccc2Cl)n1
InChIKey: JVOIPLKVZOLUDL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 252.73, ALogP 2.5, HBA 5, HBD 1, PSA 64.69, QED 0.83
Compound (SMILES): CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: FPTCGMGLTQPTGE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 344.83, ALogP 3.68, HBA 6, HBD 1, PSA 73.92, QED 0.71
Compound (SMILES): CC(C)Nc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIKey: GFJIRHFEHJWWSL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.33, ALogP 2.72, HBA 5, HBD 3, PSA 97.35, QED 0.75
Compound (SMILES): Nc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: RYLBSGNDNAGBCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.39, ALogP 3.64, HBA 5, HBD 3, PSA 97.35, QED 0.71
Compound (SMILES): Nc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: WRRBRLUZIULMCZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 438.43, ALogP 4.03, HBA 5, HBD 4, PSA 113.14, QED 0.34
Compound (SMILES): Nc1c(F)c(NCCN2CCOCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: MWPIDBFBYDPDMY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.41, ALogP 1.64, HBA 7, HBD 3, PSA 109.82, QED 0.62
Compound (SMILES): Nc1c(F)c(NCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: ZOKYLRYNFLLZQF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 399.4, ALogP 3.55, HBA 5, HBD 3, PSA 97.35, QED 0.55
Compound (SMILES): Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: HUSHBWWJQOSZCE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.42, ALogP 3.94, HBA 5, HBD 3, PSA 97.35, QED 0.4
Compound (SMILES): Nc1c(F)c(NCCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: LNVIIYYBGXUFKW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 427.45, ALogP 4.33, HBA 5, HBD 3, PSA 97.35, QED 0.37
Compound (SMILES): Nc1c(F)c(NCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: HSPJLOBJXQXKHR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 389.36, ALogP 2.2, HBA 7, HBD 3, PSA 115.17, QED 0.56
Compound (SMILES): Nc1c(F)c(NCCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: HNRJREOZJLFQRP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.39, ALogP 2.59, HBA 7, HBD 3, PSA 115.17, QED 0.41
Compound (SMILES): Nc1c(F)c(NCCNc2cccc3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: CZDAWGPYKSATMX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 464.47, ALogP 4.57, HBA 6, HBD 4, PSA 109.38, QED 0.24
Compound (SMILES): Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: VHGVJRKXPFVSGB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.39, ALogP 2.94, HBA 6, HBD 3, PSA 110.24, QED 0.55
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: BMBUBCPLZFMIBO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.4, ALogP 2.81, HBA 7, HBD 4, PSA 122.27, QED 0.35
Compound (SMILES): CC(C)OCCCNc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIKey: BOXIWXSFXQNALV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.41, ALogP 3.12, HBA 6, HBD 3, PSA 106.58, QED 0.47
Compound (SMILES): COc1c(NCCCc2ccccc2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: LWDOLHHPHJPUOC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 410.45, ALogP 4.23, HBA 5, HBD 2, PSA 80.56, QED 0.54
Compound (SMILES): COc1c(NCCCc2ccccc2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: SCUNYAMJRPWYRG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.46, ALogP 3.81, HBA 6, HBD 3, PSA 106.58, QED 0.37