lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: XNHUKVJMOUHYLD-SANMLTNESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 5.24, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: ZUBOCRXKKDKIIK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 563.58, ALogP 5.07, HBA 6, HBD 3, PSA 102.49, QED 0.31
Compound (SMILES): Cc1ccc(O)c(C)c1-c1cc(-c2cc(F)nc(N3CC[C@@H](N)C3)c2)cc(C(N)=O)c1N
InChIKey: MIMOHMCANSGXIG-MRXNPFEDSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Arg (unknown origin)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.5, ALogP 3.1, HBA 6, HBD 4, PSA 131.49, QED 0.37
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2cc(C(C)(C)C)nn2C)C1
InChIKey: STLDZRAMMCEQIL-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to human Cathepsin S assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 1.74, HBA 5, HBD 1, PSA 91.02, QED 0.89
Compound (SMILES): CO[C@H]1CCc2cc(-c3cnc(Nc4ccccc4)nc3)ccc21
InChIKey: HFEYKSUJWASZOK-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 4.52, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)NO)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: NBTIJTDAEXPUCZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1801 nM (pChEMBL 5.739999771118164)
Descriptors: MW 559.03, ALogP 4.64, HBA 10, HBD 4, PSA 150.01, QED 0.17
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cn1)NO
InChIKey: DPYUNJLQFPTQBZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 135.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.92, ALogP 3.85, HBA 8, HBD 3, PSA 114.19, QED 0.3
Compound (SMILES): O=C(NC1CCNCC1)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1-c1cccc(F)c1
InChIKey: KEDXCWCMWDUDDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 83960 nM (pChEMBL 4.079999923706055)
Descriptors: MW 461.95, ALogP 3.67, HBA 5, HBD 2, PSA 80.2, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: YGTOCGQUFMZRGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual patch clamp assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.47, ALogP 4.07, HBA 3, HBD 1, PSA 31.5, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)cn2)cc1
InChIKey: REHRELLCWDTQPD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 543.99, ALogP 5.66, HBA 8, HBD 4, PSA 116.99, QED 0.14
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3ccccc32)c1)C1CCCCC1
InChIKey: WIBNIRBRCLBDLL-UKILVPOCSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.55, ALogP 4.11, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.98, ALogP 4.08, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): O=C(CCCCCn1cc(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)cn1)NO
InChIKey: JWFLWUCUZNXYBY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 477.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 524, ALogP 5.55, HBA 8, HBD 4, PSA 116.99, QED 0.11
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1cccc(F)c1
InChIKey: SWJLWIJZJNINRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 385.46, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): CCCCNNC(=O)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCC5(C#N)CCOCC5)n4)c(Cl)cn3)cn2)cc1
InChIKey: QTEGSROUXYZYDG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 614.15, ALogP 5.55, HBA 10, HBD 4, PSA 141.81, QED 0.11
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: XKHCYTPOKJPNBJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to Bfl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.42, ALogP 9.74, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: KVLWDVXAVQTEGW-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.88, ALogP 3.33, HBA 3, HBD 2, PSA 82.27, QED 0.72
Compound (SMILES): CSc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: AXXLQCMOBGUSIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual patch clamp assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.54, ALogP 4.78, HBA 3, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)Cc2ccccc2)C1
InChIKey: UXBNNVBCJXBAPU-ZFWWWQNUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to human Cathepsin S assessed as inhibition constant
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.38, ALogP 1.64, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: XQCBTNFRVPULKC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 454.92, ALogP 3.84, HBA 9, HBD 3, PSA 122.26, QED 0.19
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncc(Oc5ccccc5)c4)ccc32)c1)C1CCCCC1
InChIKey: FCIOFEULPWIVRC-PUDHBBIYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.74, ALogP 6.96, HBA 5, HBD 2, PSA 89.55, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccc(-c5ccccc5)cn34)n2)cn1
InChIKey: AAFCJMADBSTNKY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 558.09, ALogP 5.64, HBA 9, HBD 3, PSA 114.06, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: RBPNLYXEFLJLIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 466.52, ALogP 2.04, HBA 6, HBD 1, PSA 133.44, QED 0.4
Compound (SMILES): O=C(Oc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: JCVAXBHRQGIMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 324.25, ALogP 1.79, HBA 7, HBD 0, PSA 109.48, QED 0.24
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cn1)NO
InChIKey: PKQLAXVKQYUVLB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 237.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.94, ALogP 4.24, HBA 8, HBD 3, PSA 114.19, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: OXEJWVIYJQIWAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 470.48, ALogP 2.13, HBA 6, HBD 1, PSA 133.44, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cccc(NC(=O)CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)c1=O
InChIKey: XEKYTQMFAGXTNJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 769.8, ALogP -0.95, HBA 15, HBD 2, PSA 215.09, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(Cl)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: UGGNTHQCPUHUNQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to Bfl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 857.88, ALogP 10.25, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: UYNOASONHKFIGV-JSOSNVBQSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.68, ALogP 4.69, HBA 7, HBD 4, PSA 133.92, QED 0.18
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)Nc3ccccc3N)c2)ncc1F
InChIKey: NDKHMYBAMGWNKK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.56, ALogP 5.76, HBA 7, HBD 3, PSA 107.09, QED 0.18
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCC(=O)NO)c4)ncc3Cl)n2)CCOCC1
InChIKey: DQRCRASLIYMBDI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 539.04, ALogP 4.54, HBA 10, HBD 4, PSA 150.01, QED 0.15
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)NO)c4)ncc3Cl)n2)CCOCC1
InChIKey: ODCJFPOGXDCLCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.07, ALogP 4.93, HBA 10, HBD 4, PSA 150.01, QED 0.13
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
InChIKey: URSBFSYPZGOCKS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 577.61, ALogP 5.46, HBA 6, HBD 3, PSA 102.49, QED 0.28
Compound (SMILES): COc1cc(Br)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: HODLYQKSHWDTKJ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 92698 nM (pChEMBL 4.03000020980835)
Descriptors: MW 347.21, ALogP 3.31, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)CNCC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: MKCJIWMHAQHAOC-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 326.79, ALogP 3.11, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(NC[C@H]1CCCO1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: PQBVVKPVJVKBHR-DYESRHJHSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 425.92, ALogP 3.27, HBA 5, HBD 4, PSA 91.07, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)CNC3)c2cn[nH]c2c1
InChIKey: POEOTNASEDMRND-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 292.34, ALogP 2.73, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(Br)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: UMRIEYZFLXLCHO-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 373.29, ALogP 4.6, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(-n2cccc2)c1
InChIKey: JBYCPQJUAQXOAM-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 12873 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.81, ALogP 3.99, HBA 3, HBD 2, PSA 46.06, QED 0.76
Compound (SMILES): Clc1ccc2[nH]cc(Cc3ccc(-c4nn[nH]n4)cc3)c2c1
InChIKey: GDHNGTBUBQGKPZ-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 4 (strain Philippines/H241/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 99140 nM (pChEMBL 4)
Descriptors: MW 309.76, ALogP 3.59, HBA 3, HBD 2, PSA 70.25, QED 0.61
Compound (SMILES): CN1Cc2ccc(NC(=O)c3cc(Cl)cc4[nH]ncc34)cc2C1
InChIKey: DVRUNMRULHDGJQ-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 326.79, ALogP 3.41, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): Cc1cc(CN)cc(NC(=O)c2cc(Cl)cc3[nH]ncc23)c1
InChIKey: GMWFJWRSUYELJE-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 22624 nM (pChEMBL 4.639999866485596)
Descriptors: MW 314.78, ALogP 3.24, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc(-c2cnco2)c1
InChIKey: IAXMZRHCKIKVHG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 27616 nM (pChEMBL 4.559999942779541)
Descriptors: MW 305.34, ALogP 3.2, HBA 4, HBD 2, PSA 67.16, QED 0.78
Compound (SMILES): N#Cc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: ZAIPRQOPZMZQQF-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 54928 nM (pChEMBL 4.260000228881836)
Descriptors: MW 297.75, ALogP 3.07, HBA 3, HBD 2, PSA 64.92, QED 0.9
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: GVVOHEDOQMGYIG-LJQANCHMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 41248 nM (pChEMBL 4.380000114440918)
Descriptors: MW 383.88, ALogP 3.5, HBA 4, HBD 4, PSA 81.84, QED 0.54
Compound (SMILES): Cn1cc2cc(Cl)cc(C(=O)Nc3ccc4c(c3)CNC4)c2n1
InChIKey: YRMBPWQSZXDTHS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 326.79, ALogP 3.08, HBA 4, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Br)cc2ccccc12
InChIKey: XJBLHUNGQLAOGU-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 83668 nM (pChEMBL 4.079999923706055)
Descriptors: MW 367.25, ALogP 4.46, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: VGQMESJUNCCKHX-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 25497 nM (pChEMBL 4.590000152587891)
Descriptors: MW 312.8, ALogP 4.07, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2c1CCC2
InChIKey: QTABYMPIGFLIAS-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 312.8, ALogP 3.68, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): N#CCCNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: PHUGPNNQSPTSSU-OAQYLSRUSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 394.91, ALogP 4, HBA 4, HBD 3, PSA 76.95, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Br)cc2[nH]c([C@H]3CCOC3)nc12
InChIKey: LQQCLNDRHWATDU-LBPRGKRZSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 92321 nM (pChEMBL 4.039999961853027)
Descriptors: MW 427.3, ALogP 3.68, HBA 4, HBD 3, PSA 79.04, QED 0.6
Compound (SMILES): CNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: YCOUYJCLGJWMTK-LJQANCHMSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.87, ALogP 3.72, HBA 3, HBD 3, PSA 53.16, QED 0.77
Compound (SMILES): O=C1Cc2c(cccc2C(=O)Nc2ccc3c(c2)CNC3)N1
InChIKey: OZAKPONUOMDABD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 11815 nM (pChEMBL 4.929999828338623)
Descriptors: MW 293.33, ALogP 2.04, HBA 3, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Br)cc2[nH]c(-c3ccccc3)nc12
InChIKey: WQJFXPIJODALRR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 2725 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.31, ALogP 4.85, HBA 3, HBD 3, PSA 69.81, QED 0.43
Compound (SMILES): N#C[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: UBVQUNRNVWXEON-IBGZPJMESA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 59003 nM (pChEMBL 4.230000019073486)
Descriptors: MW 323.83, ALogP 4.5, HBA 3, HBD 2, PSA 47.85, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)CNCCC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: FYWVVYGSJOPDIO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 42505 nM (pChEMBL 4.369999885559082)
Descriptors: MW 340.81, ALogP 3.5, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)NCc2ccc(-c3nnn[nH]3)cc2)c1)OCc1ccccc1
InChIKey: YIQXFYJGBBQZAF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 68307 nM (pChEMBL 4.170000076293945)
Descriptors: MW 462.9, ALogP 4.2, HBA 6, HBD 3, PSA 121.89, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: BSDLGFCOQTZBEO-HSZRJFAPSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 27772 nM (pChEMBL 4.559999942779541)
Descriptors: MW 534.02, ALogP 5.34, HBA 7, HBD 4, PSA 133.92, QED 0.24
Compound (SMILES): C=CC[C@H](Nc1ccc(-c2nn[nH]n2)cc1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: DMQLYCJVSYRDFV-QHCPKHFHSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 11285 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.95, ALogP 6, HBA 6, HBD 3, PSA 104.82, QED 0.26
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]nnc12
InChIKey: DHEAQALHKCHLOS-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 297.29, ALogP 1.95, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): N#Cc1cc(Cl)cc([C@H](C#N)Nc2ccc3c(c2)CNC3)c1
InChIKey: PSUHKRFXVRXTBD-KRWDZBQOSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 98461 nM (pChEMBL 4.010000228881836)
Descriptors: MW 308.77, ALogP 3.49, HBA 4, HBD 2, PSA 71.64, QED 0.91
Compound (SMILES): O=C(Nc1cc(Cl)cc([C@H]2CN(Cc3ccccc3)C[C@@H]2c2cccc(-c3nn[nH]n3)c2)c1)OCc1ccccc1
InChIKey: ZGZPOUICSDGZCK-LOYHVIPDSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 6635 nM (pChEMBL 5.179999828338623)
Descriptors: MW 565.08, ALogP 6.65, HBA 6, HBD 2, PSA 96.03, QED 0.22
Compound (SMILES): C=CC[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: OAKGWJRKCILFFK-SFHVURJKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 53088 nM (pChEMBL 4.28000020980835)
Descriptors: MW 338.84, ALogP 4.55, HBA 3, HBD 3, PSA 52.74, QED 0.6
Compound (SMILES): CCCNC(=O)[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: IPTIQXMDRRGUAI-HSZRJFAPSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 48451 nM (pChEMBL 4.320000171661377)
Descriptors: MW 519.99, ALogP 4.95, HBA 7, HBD 4, PSA 133.92, QED 0.23
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Br)cc2[nH]c(C3CCOCC3)nc12
InChIKey: YGHXKWXDYROACQ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 441.33, ALogP 4.07, HBA 4, HBD 3, PSA 79.04, QED 0.57
Compound (SMILES): CC(C)c1cc(Br)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: BQZGTVUNDKKMEX-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 359.27, ALogP 4.43, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(NC1CCOCC1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: PUKQDZDSPDEBLC-HSZRJFAPSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.96, ALogP 4.27, HBA 4, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): Cn1cc(CNC(=O)[C@H](Nc2ccc3c(c2)CNC3)c2cc(Cl)cc(C3CC3)c2)cn1
InChIKey: FUWDKSPORSTNDR-HSZRJFAPSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 435.96, ALogP 4.02, HBA 5, HBD 3, PSA 70.98, QED 0.52
Compound (SMILES): CCc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: SYBPWKPVEYHGKQ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 300.79, ALogP 3.76, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): Cc1ccc2cc(Cl)cc(C(=O)Nc3ccc4c(c3)CNC4)c2n1
InChIKey: JQIHVHOZFUXHGJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 85671 nM (pChEMBL 4.070000171661377)
Descriptors: MW 337.81, ALogP 4.05, HBA 3, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): Cn1cc(CCc2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(Cl)cc3[nH]2)cn1
InChIKey: BWXRBCQDOYJIGW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 32463 nM (pChEMBL 4.489999771118164)
Descriptors: MW 420.9, ALogP 3.59, HBA 5, HBD 3, PSA 87.63, QED 0.46