lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccc(C(=O)Nc2ccc3c(c2)CNC3)n1
InChIKey: YSCOXPLZPHCBFP-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 = 46948 nM (pChEMBL 4.329999923706055)
Descriptors: MW 255.28, ALogP 0.91, HBA 5, HBD 3, PSA 92.93, QED 0.74
Compound (SMILES): Cn1ncc2c(C(=O)Nc3ccc4c(c3)CNC4)cc(C3CC3)nc21
InChIKey: LNYJGWJCZZHSQQ-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 = 5073 nM (pChEMBL 5.289999961853027)
Descriptors: MW 333.4, ALogP 2.7, HBA 5, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): O=C(Nc1cc(Cl)cc(-c2cc(C(=O)O)n(-c3ccc(F)cc3)n2)c1)OCc1ccccc1
InChIKey: QHDUSIKFAZCYOV-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 = 32449 nM (pChEMBL 4.489999771118164)
Descriptors: MW 465.87, ALogP 5.78, HBA 5, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): N[C@H]1CCCc2ccc(NC(=O)c3cc(Cl)cc4[nH]ncc34)cc21
InChIKey: ZVUCWKXAGNGKJL-INIZCTEOSA-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 = 2971 nM (pChEMBL 5.53000020980835)
Descriptors: MW 340.81, ALogP 3.8, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): CC(C)c1nc2cc(Cl)ccc2n1Cc1ccc(-c2nn[nH]n2)cc1
InChIKey: CQNHJTVBBAAPNI-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 352.83, ALogP 4.04, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CNC(=O)[C@H](Nc1ccc(-c2nnn[nH]2)cc1)c1cc(Cl)cc(C2CC2)c1
InChIKey: NBXPDTLMSVJWJW-QGZVFWFLSA-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 382.86, ALogP 3.3, HBA 5, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): O=C(NCc1ccc(F)cc1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: YZQXRFHNIDSXJF-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 449.92, ALogP 4.43, HBA 4, HBD 4, PSA 81.84, QED 0.35
Compound (SMILES): N[C@H]1Cc2ccc(NC(=O)c3cc(Cl)cc4[nH]ncc34)cc2C1
InChIKey: MDFCOBDGKRHMJD-LBPRGKRZSA-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 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 326.79, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): COc1ccc(CN2Cc3cc(NC(=O)c4cc(Cl)cc5[nH]ncc45)cc(Br)c3C2)cc1
InChIKey: DHSRBFLFFCODMW-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 = 9892 nM (pChEMBL 5)
Descriptors: MW 511.81, ALogP 5.76, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)N2CCC[C@H](c3nnn[nH]3)C2)c1)OCc1ccccc1
InChIKey: DTOWAXLCQLXSOK-HNNXBMFYSA-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 440.89, ALogP 3.62, HBA 6, HBD 2, PSA 113.1, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc(-c3cc(Cl)cc4c3O[C@H](CO)C4)ccc2[nH]1
InChIKey: JKHUSSGQLRECIE-ZDUSSCGKSA-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 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 343.77, ALogP 3.48, HBA 3, HBD 3, PSA 82.55, QED 0.68
Compound (SMILES): O=C(Nc1cccc2c1CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: MFBUHIZTPMMFOV-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 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 312.76, ALogP 3.07, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): COCCc1ccnc(NC(=O)c2cc(C3CC3)n(C)c2C)c1
InChIKey: ZSVBDSGVMSLWDZ-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.4, ALogP 3.05, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): O=C(Nc1cc(Cl)cc([C@H](Nc2cccc(-c3nn[nH]n3)c2)C(=O)NCc2ccccc2)c1)OCc1ccccc1
InChIKey: LHYUIDAAMVACEN-MHZLTWQESA-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 = 6415 nM (pChEMBL 5.190000057220459)
Descriptors: MW 568.04, ALogP 5.74, HBA 7, HBD 4, PSA 133.92, QED 0.17
Compound (SMILES): c1ccc2c(Cc3ccc(-c4nnn[nH]4)cc3)c[nH]c2c1
InChIKey: UFUGANDBEGQEEO-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 275.32, ALogP 2.94, HBA 3, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): CCc1nc2ccc(Cl)cc2n1Cc1ccc2c(c1)CNC2
InChIKey: FIFUHGJLGFMERH-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 311.82, ALogP 3.9, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): Nc1ccc(NC(=O)c2cc(Cl)cc3[nH]ncc23)cn1
InChIKey: OABSELLEDCQPRK-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 287.71, ALogP 2.45, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)C[C@H](O)C2)c1cc(Cl)cc2[nH]ncc12
InChIKey: NRINNLXMLBENMU-CYBMUJFWSA-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 327.77, ALogP 2.93, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): N[C@H]1CCc2cc(NC(=O)c3cc(Cl)cc4[nH]ncc34)ccc21
InChIKey: DFQXXRPBPYAZRK-HNNXBMFYSA-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 = 5211 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.79, ALogP 3.41, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)N1C[C@H](C(F)F)C2(CC2)C1
InChIKey: OPSFGGDNPSYAAP-CYBMUJFWSA-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 307.34, ALogP 2.8, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): CNCc1cccc(NC(=O)c2cc(Cl)cc3[nH]ncc23)c1
InChIKey: BTHJOBOEZVIAMU-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 314.78, ALogP 3.19, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(c1cc(Cl)cc2[nH]ncc12)N1CCC[C@H]1C1CCNCC1
InChIKey: CPADZRGUIVRLRI-INIZCTEOSA-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 332.84, ALogP 2.82, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): N#Cc1cc(-c2ccc3[nH]c(C(=O)O)cc3c2)cc(N2CCCC2)c1
InChIKey: RVSBKHGEESKBAF-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 = 63366 nM (pChEMBL 4.199999809265137)
Descriptors: MW 331.38, ALogP 4, HBA 3, HBD 2, PSA 80.12, QED 0.76
Compound (SMILES): O=C1CCc2cc(NC(=O)c3cc(Cl)cc4[nH]ncc34)ccc2N1
InChIKey: ROXOBHJINVGVBT-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 340.77, ALogP 3.35, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): Cc1ncc(Br)cc1C(=O)Nc1ccc2c(c1)CNC2
InChIKey: DBISFSQGEVSKHC-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 = 1848 nM (pChEMBL 5.730000019073486)
Descriptors: MW 332.2, ALogP 3.01, HBA 3, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CC(C)(C)c1[nH]c2ccc(F)cc2c1Cc1ccc(-c2nnn[nH]2)cc1
InChIKey: VSFDOYUFUNTWPM-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 349.41, ALogP 4.38, HBA 3, HBD 2, PSA 70.25, QED 0.58
Compound (SMILES): CCCN1C(=O)[C@](Nc2ccc3c(c2)CNC3)(C(=O)NC)c2ccccc21
InChIKey: IXYCDPXQKFMUDI-OAQYLSRUSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 364.45, ALogP 2.1, HBA 4, HBD 3, PSA 73.47, QED 0.71
Compound (SMILES): CNc1c(-c2cc(Cl)cc(C3CC3)c2)nc2cc(C(=O)O)ccn12
InChIKey: GKIZQKGBNLHRRG-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 341.8, ALogP 4.27, HBA 4, HBD 2, PSA 66.63, QED 0.74
Compound (SMILES): CN1C(=O)[C@H](c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)N(c2cccc(-c3nn[nH]n3)c2)C1=O
InChIKey: UOJRYXNJLIYGKL-NRFANRHFSA-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 = 35299 nM (pChEMBL 4.449999809265137)
Descriptors: MW 517.93, ALogP 4.41, HBA 7, HBD 2, PSA 133.41, QED 0.36
Compound (SMILES): C=CC[C@H](Nc1cc(Cl)cc(NC(=O)OCc2ccccc2)c1)c1cccc(CN)c1
InChIKey: IXZLMFASUHEXSZ-DEOSSOPVSA-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 = 37549 nM (pChEMBL 4.420000076293945)
Descriptors: MW 435.96, ALogP 6.28, HBA 4, HBD 3, PSA 76.38, QED 0.35
Compound (SMILES): O=C(O)Cn1nc2ccc(-c3cc(Cl)cc(NC(=O)OCc4ccccc4)c3)nn2c1=O
InChIKey: CCETVEKTEDCXGL-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 453.84, ALogP 3.04, HBA 8, HBD 2, PSA 127.82, QED 0.46
Compound (SMILES): CCNCc1ccc(NC(=O)c2cc(Cl)cc3[nH]ncc23)cc1
InChIKey: QFPCLEHANNXZMT-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 = 11474 nM (pChEMBL 4.940000057220459)
Descriptors: MW 328.8, ALogP 3.58, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): COCCN(C)Cc1ccnc(NC(=O)c2cc(C3CC3)n(C)c2C)c1
InChIKey: HGFIWQKJECQXGY-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 356.47, ALogP 2.94, HBA 5, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): O=C(O)c1nn(-c2ccccc2)cc1Cc1c[nH]c2ccc(Cl)cc12
InChIKey: TYCZAQHBXPKBLQ-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 = 56533 nM (pChEMBL 4.25)
Descriptors: MW 351.79, ALogP 4.3, HBA 3, HBD 2, PSA 70.91, QED 0.58
Compound (SMILES): O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2cccnc2)s1
InChIKey: RPMLJIAVPYIUBW-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 348.39, ALogP 3.24, HBA 6, HBD 2, PSA 96.45, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2ccncc12
InChIKey: NJTGWPAMDNKQSU-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.78, ALogP 3.74, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)CNC3)cc(C2CC2)n1C
InChIKey: ZHNKOAYOQZSOKE-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 = 15836 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.39, ALogP 3.07, HBA 3, HBD 2, PSA 46.06, QED 0.91
Compound (SMILES): Cc1c(C(=O)Nc2cc(C#N)c3ccccc3n2)cc(C2CC2)n1C
InChIKey: TXTNPEDMZOIHGO-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 330.39, ALogP 3.88, HBA 4, HBD 1, PSA 70.71, QED 0.79
Compound (SMILES): C[C@H]1CC2(CN1C(=O)Nc1ccc3c(c1)CNC3)CC(F)(F)C2
InChIKey: AJUFHWAMJUHFGK-NSHDSACASA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 321.37, ALogP 3.33, HBA 2, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(Nc1cc(Cl)cc(-c2cc(NCc3ccccc3)c(C(=O)O)cn2)c1)OCc1ccccc1
InChIKey: LMCRBXQPVQJRGQ-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 = 13983 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.94, ALogP 6.46, HBA 5, HBD 3, PSA 100.55, QED 0.26
Compound (SMILES): Cc1ccc(Oc2ncccc2C#N)c(-c2ccc3[nH]c(C(=O)O)cc3c2)c1
InChIKey: ATKLHKPMRLSNCL-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 369.38, ALogP 4.9, HBA 4, HBD 2, PSA 99, QED 0.53
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cncc(N2CCOCC2)c1
InChIKey: YOTHNWUCFLXQHM-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 = 66251 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.38, ALogP 1.77, HBA 5, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): CCOC(=O)[C@H]1[C@H](c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)[C@H]1c1cccc(-c2nnn[nH]2)c1
InChIKey: PHSMVDJZYOGLFP-WXFUMESZSA-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 = 13139 nM (pChEMBL 4.880000114440918)
Descriptors: MW 517.97, ALogP 5.33, HBA 7, HBD 2, PSA 119.09, QED 0.3
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc3c2OC[C@H](C(=O)O)C3)c1)OCc1ccccc1
InChIKey: QEAMAPXUASPORN-GOSISDBHSA-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 = 50443 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.9, ALogP 4.98, HBA 5, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): Cc1c(C(=O)Nc2cc(CCCN)ccn2)cc(C#N)n1C
InChIKey: VBUPRYMJGRAYRN-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 297.36, ALogP 1.74, HBA 5, HBD 2, PSA 96.73, QED 0.88
Compound (SMILES): CNc1c(-c2cc(Cl)cc(C3CC3)c2)nc2cccc(C(=O)O)n12
InChIKey: CIDQFDRZVSTCQP-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 341.8, ALogP 4.27, HBA 4, HBD 2, PSA 66.63, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)N1CC[C@H](CC(F)(F)F)C1
InChIKey: DATFYNMKYZDUSA-SNVBAGLBSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.32, ALogP 3.1, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)C(=O)OC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: VWAJVBSVFYKNEI-GOSISDBHSA-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 398.85, ALogP 3.56, HBA 5, HBD 3, PSA 96.11, QED 0.57
Compound (SMILES): NCc1cc(C(=O)N2CCOCC2)cc([C@@H]2C[C@H]2c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: QOIFNFXBRHUDJX-SVBPBHIXSA-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 = 44487 nM (pChEMBL 4.349999904632568)
Descriptors: MW 520.03, ALogP 5.29, HBA 5, HBD 2, PSA 93.89, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)N1CC(F)(F)CC2(CCC2)C1
InChIKey: RYHJBDYIRBJFSI-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 321.37, ALogP 3.33, HBA 2, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): NCc1cc(/C=C/C(=O)O)cc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: GQEUHWRKFXFAAB-VOTSOKGWSA-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 = 94635 nM (pChEMBL 4.019999980926514)
Descriptors: MW 479.92, ALogP 4.9, HBA 5, HBD 4, PSA 130.75, QED 0.34
Compound (SMILES): N#Cc1cccc(C[C@H](O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: BRFOOGVCXUETAW-QFIPXVFZSA-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 406.87, ALogP 5.24, HBA 4, HBD 2, PSA 82.35, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C2CCNCC2)cc1)c1cc(Cl)cc2[nH]ncc12
InChIKey: KBMSEEDHODSICH-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 354.84, ALogP 3.94, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): N#Cc1cc(C(=O)Nc2ccc3c(c2)CNC3)cc(C(F)(F)F)c1
InChIKey: COSBGUXXQLSZAC-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 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 331.3, ALogP 3.43, HBA 3, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): CCn1c(C)cc(C(=O)Nc2cc(CCCN)ccn2)c1C
InChIKey: KBGAKYCKAZQDCU-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 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 300.41, ALogP 2.66, HBA 4, HBD 2, PSA 72.94, QED 0.86