lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1nc(C(F)(F)F)cs1
InChIKey: NVMKCYHAQGBFLL-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 313.3, ALogP 3.02, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=C(Nc1cc(Cl)cc([C@H](Nc2cccc(-c3nn[nH]n3)c2)C(=O)NC[C@H]2CCCO2)c1)OCc1ccccc1
InChIKey: OXSMUKJLPCQXKE-RPBOFIJWSA-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 562.03, ALogP 4.72, HBA 8, HBD 4, PSA 143.15, QED 0.22
Compound (SMILES): O=C(Cn1ccnc(N2CC[C@H](CO)C2)c1=O)NCc1ccsc1
InChIKey: QNDTZOOMMZAYLM-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 348.43, ALogP 0.44, HBA 7, HBD 2, PSA 87.46, QED 0.79
Compound (SMILES): NCc1cccc(NC(=O)C2CCNCC2)c1
InChIKey: UHXISUYYQSFQGM-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 233.31, ALogP 1.08, HBA 3, HBD 3, PSA 67.15, QED 0.73
Compound (SMILES): CC(C)CC(=O)N1CCC([C@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)CC1
InChIKey: PJXZNLPHGSOGSJ-VWLOTQADSA-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 480.61, ALogP 3.66, HBA 5, HBD 3, PSA 113.76, QED 0.51
Compound (SMILES): CCNC(=O)c1ccnc(NC(=O)c2cc(C3CC3)n(C)c2C)c1
InChIKey: BWUMNQHWRUWBPJ-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 326.4, ALogP 2.61, HBA 4, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cncc(C(=O)O)c2)c1)OCc1ccccc1
InChIKey: OVGWZVNBCWQYIR-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 = 70039 nM (pChEMBL 4.159999847412109)
Descriptors: MW 425.83, ALogP 4.43, HBA 5, HBD 3, PSA 117.62, QED 0.54
Compound (SMILES): O=C(Nc1cc(Cl)cc([C@H]2C[C@@H]2c2cccc(-c3nnn[nH]3)c2)c1)OCc1ccccc1
InChIKey: OOKCOUONXWMVGT-FGZHOGPDSA-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 = 27594 nM (pChEMBL 4.559999942779541)
Descriptors: MW 445.91, ALogP 5.54, HBA 5, HBD 2, PSA 92.79, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NCc1cccc(NC(=O)C[C@H](N)c2ccc(OCc3ccccc3)c(Br)c2)c1
InChIKey: RJGLFDZXZBQYOR-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 554.49, ALogP 6.08, HBA 5, HBD 3, PSA 102.68, QED 0.3
Compound (SMILES): CC(C)c1nn(C)cc1-c1cc(F)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: ZAEWSAUBEFPLGK-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 = 11946 nM (pChEMBL 4.920000076293945)
Descriptors: MW 378.45, ALogP 4.21, HBA 4, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): NCc1cccc(NC(=O)c2cc(Cl)ccc2-n2cncn2)c1
InChIKey: OJRATBRZRUOEET-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 = 17674 nM (pChEMBL 4.75)
Descriptors: MW 327.77, ALogP 2.63, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): NCCc1ccc([C@H]2C[C@@H]2c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: LHBCALZHKQQUGK-DNQXCXABSA-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 = 2532 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.94, ALogP 5.86, HBA 3, HBD 2, PSA 64.35, QED 0.5
Compound (SMILES): NCc1cc(Br)cc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: RJYRSHLHCABSEJ-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 = 16681 nM (pChEMBL 4.78000020980835)
Descriptors: MW 488.77, ALogP 5.56, HBA 4, HBD 3, PSA 93.45, QED 0.42
Compound (SMILES): N[C@H]1CCCc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)OCc4ccccc4)c3)cc21
InChIKey: RGOZSWQAPYTGEY-QHCPKHFHSA-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 449.94, ALogP 5.68, HBA 4, HBD 3, PSA 93.45, QED 0.47
Compound (SMILES): CC1(C)CCC(F)(F)C[C@H]1C(=O)Nc1cccc(CN)c1
InChIKey: GALWEVIYLWABGZ-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 296.36, ALogP 3.55, HBA 2, HBD 2, PSA 55.12, QED 0.9
Compound (SMILES): COCCOc1ccc(Cl)cc1C(=O)Nc1cccc(CN)c1
InChIKey: SDDQZKUJOYVBJG-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 = 77491 nM (pChEMBL 4.110000133514404)
Descriptors: MW 334.8, ALogP 3.08, HBA 4, HBD 2, PSA 73.58, QED 0.76
Compound (SMILES): OCCCCCc1nc(-c2ccc(Br)o2)no1
InChIKey: LXYGVODRZCSLOH-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 301.14, ALogP 2.8, HBA 5, HBD 1, PSA 72.29, QED 0.83
Compound (SMILES): N#Cc1cccc(-c2nc3c(C(=O)Nc4cccc(F)c4)cc(Cl)cc3[nH]2)c1
InChIKey: BBQIKSSRFGSDFR-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 390.81, ALogP 5.15, HBA 3, HBD 2, PSA 81.57, QED 0.51
Compound (SMILES): NCc1cccc(NC(=O)c2cc(C3CC3)nc3c(Cl)cnn23)c1
InChIKey: PPFJHRSFEOWWOS-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 341.8, ALogP 2.97, HBA 5, HBD 2, PSA 85.31, QED 0.76
Compound (SMILES): O=C1Cc2c(cccc2C(=O)N[C@H]2CCC[C@@H](C(=O)NC3CC3)C2)N1
InChIKey: AIQDHVNFDXMXCE-YPMHNXCESA-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 341.41, ALogP 1.75, HBA 3, HBD 3, PSA 87.3, QED 0.78
Compound (SMILES): Cn1cc2c(C(=O)Nc3ccc4c(c3)CNC4)cc(F)cc2n1
InChIKey: QQJGAPZLHQSZPM-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 310.33, ALogP 2.57, HBA 4, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): CCn1ncc2c(C(=O)Nc3cccc(CN)c3)cc(C)nc21
InChIKey: FXMBBIWMKVQYRV-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 309.37, ALogP 2.47, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3cn[nH]c3)cc12
InChIKey: BVOWOQCHOQILGI-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 377.83, ALogP 4.07, HBA 3, HBD 4, PSA 85.6, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1ccc2ncsc2n1
InChIKey: LZEJDANUADJHSM-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 = 23527 nM (pChEMBL 4.630000114440918)
Descriptors: MW 296.36, ALogP 2.55, HBA 5, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(Nc1cnc2c(c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: LPGIDXODXUYNEY-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 = 36548 nM (pChEMBL 4.440000057220459)
Descriptors: MW 297.29, ALogP 1.95, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2ccc(C3CCNCC3)cc2)c1)OCc1ccccc1
InChIKey: UMNDIWZQTITKGM-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 = 6025 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.97, ALogP 5.81, HBA 4, HBD 3, PSA 79.46, QED 0.43
Compound (SMILES): CC(C)NC(=O)C[C@H]1NCc2cc(NC(=O)c3cc(Cl)cc4[nH]ncc34)ccc21
InChIKey: SADBVCXLWAWNCS-GOSISDBHSA-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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.36wgqn273gk5/v1
Measurement: IC50 = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 411.89, ALogP 3.53, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): O=C(Cn1ccnc(N2CC[C@H](CO)C2)c1=O)N[C@H]1CCOC1
InChIKey: QLRSFPDNPRREKC-RYUDHWBXSA-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 322.37, ALogP -1.03, HBA 7, HBD 2, PSA 96.69, QED 0.72
Compound (SMILES): N#C[C@H](Nc1ccc(CCC(=O)O)cn1)c1cc(Cl)cc(C2CC2)c1
InChIKey: LUFWXOBLUAMJOJ-KRWDZBQOSA-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 355.83, ALogP 4.31, HBA 4, HBD 2, PSA 86.01, QED 0.77
Compound (SMILES): NCCc1cc(Cl)cc(C(=O)Nc2cccc(CN)c2)c1
InChIKey: AISOQXYJXZVUQH-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 303.79, ALogP 2.55, HBA 3, HBD 3, PSA 81.14, QED 0.79
Compound (SMILES): Cn1cc([C@@H]2C[C@H](C(=O)Nc3cccc(CN)c3)CC(=O)N2)cn1
InChIKey: ZIYLNFVKINELSA-WFASDCNBSA-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 327.39, ALogP 1.08, HBA 5, HBD 3, PSA 102.04, QED 0.78
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc(-c3cn[nH]n3)c2)c1)OCc1ccccc1
InChIKey: UCEQPTZAZKAPJS-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 447.88, ALogP 5.13, HBA 5, HBD 3, PSA 109, QED 0.38
Compound (SMILES): Cc1c(C(=O)Nc2cc(-c3cccnc3)ccn2)cc(C2CCCCC2)n1C
InChIKey: OQJSZTKTVKLNNR-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 374.49, ALogP 5.09, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): CCc1cc(C(=O)Nc2cccc(CN)c2)sc1C
InChIKey: DKPYZDKYMAZMML-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 274.39, ALogP 3.33, HBA 3, HBD 2, PSA 55.12, QED 0.9
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2cccc(-c3ccc(CN)cc3F)c2)c1
InChIKey: UWNRZXCYEMRCOM-NDEPHWFRSA-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 = 32275 nM (pChEMBL 4.489999771118164)
Descriptors: MW 512.59, ALogP 5.02, HBA 5, HBD 4, PSA 119.47, QED 0.25
Compound (SMILES): O=C1Cc2c(cccc2C(=O)N[C@H]2COc3cc(Br)cnc32)N1
InChIKey: MJHLENUDLJCWOI-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 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 374.19, ALogP 2.2, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1cc2c(cc1Br)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: WQOWBVGRBNXRMY-HXUWFJFHSA-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 484.77, ALogP 5.12, HBA 3, HBD 3, PSA 53.16, QED 0.51
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)Cc2ccccc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: LKWAPQIHJIHKTR-GDLZYMKVSA-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 = 32121 nM (pChEMBL 4.489999771118164)
Descriptors: MW 479.58, ALogP 4.76, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): c1cc([C@@H]2C[C@H]2c2ccc3c(c2)CNC3)c2cn[nH]c2c1
InChIKey: YUCLZPRNAOBWFX-HOTGVXAUSA-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 275.36, ALogP 3.44, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): NC(=O)c1[nH]c2ccc(Br)cc2c1Cc1ccc(-c2nnn[nH]2)cc1
InChIKey: LOAPCTKMRLCPAV-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 = 54723 nM (pChEMBL 4.260000228881836)
Descriptors: MW 397.24, ALogP 2.8, HBA 4, HBD 3, PSA 113.34, QED 0.49
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]c(CC[C@H]3CCCOC3)nc12
InChIKey: OPLMLPQEWWECQC-CQSZACIVSA-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 408.48, ALogP 3.92, HBA 4, HBD 3, PSA 79.04, QED 0.6
Compound (SMILES): NC1(c2cccc(NC(=O)c3cc(Cl)cc(NC(=O)OCc4ccccc4)c3)c2)CCOCC1
InChIKey: HJTUEWTYXFATDX-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 479.96, ALogP 5.31, HBA 5, HBD 3, PSA 102.68, QED 0.44
Compound (SMILES): N#C[C@H](Nc1cccn(CC(=O)O)c1=O)c1cc(Cl)cc(C2CC2)c1
InChIKey: MXSPTCKGNRNOFZ-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 357.8, ALogP 3.14, HBA 5, HBD 2, PSA 95.12, QED 0.83
Compound (SMILES): NCc1cc(CO)cc([C@H]2C[C@@H]2c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: ZULORNWZXZUIGW-DNQXCXABSA-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 = 10402 nM (pChEMBL 4.980000019073486)
Descriptors: MW 436.94, ALogP 5.31, HBA 4, HBD 3, PSA 84.58, QED 0.47
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)CNC3)cc2ccoc12
InChIKey: NDDFXYRICIAQQR-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 = 48865 nM (pChEMBL 4.309999942779541)
Descriptors: MW 308.34, ALogP 3.3, HBA 4, HBD 2, PSA 63.5, QED 0.78
Compound (SMILES): NC[C@H]1OCCc2sc(C(=O)Nc3cc(-c4cccnc4)ccn3)cc21
InChIKey: DKHAXJUZIBICRM-OAHLLOKOSA-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 366.45, ALogP 3.03, HBA 6, HBD 2, PSA 90.13, QED 0.74
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)c1cc2ccc(F)cc2s1
InChIKey: BVDATMTYPXDODH-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 339.4, ALogP 3.89, HBA 3, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cccc(Cl)c1
InChIKey: AKARMXHFJHLFCQ-QGZVFWFLSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 365.81, ALogP 3.48, HBA 3, HBD 3, PSA 53.16, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(COc3ccccn3)nc12
InChIKey: ITHGHTLWBHVLHL-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.87, ALogP 4.05, HBA 5, HBD 3, PSA 91.93, QED 0.45
Compound (SMILES): CC(C)CO[C@]1(C)C(=O)Nc2cc(F)cc(C(=O)Nc3ccc4c(c3)CNC4)c21
InChIKey: OWXQXAQEYVPGKH-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 397.45, ALogP 3.52, HBA 4, HBD 3, PSA 79.46, QED 0.72
Compound (SMILES): O=C1Cc2c(cccc2C(=O)Nc2ccn(C[C@H]3CCOC3)n2)N1
InChIKey: BOYMVWVIMZDDQI-LLVKDONJSA-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 326.36, ALogP 1.67, HBA 5, HBD 2, PSA 85.25, QED 0.89
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2cccnc12
InChIKey: NANHWVFEXBOZDY-HXUWFJFHSA-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 = 93047 nM (pChEMBL 4.03000020980835)
Descriptors: MW 416.86, ALogP 4.03, HBA 4, HBD 3, PSA 66.05, QED 0.57
Compound (SMILES): Cc1ccc(OCc2ccccc2Cl)c(C(=O)Nc2cccc(CN)c2)c1
InChIKey: GPIZPVSATSLZNH-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 = 43193 nM (pChEMBL 4.369999885559082)
Descriptors: MW 380.88, ALogP 4.94, HBA 3, HBD 2, PSA 64.35, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)nc2[nH]ccc12
InChIKey: RKXOVTZDXJDKEO-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 312.76, ALogP 3.07, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)CNC3)cc2nn[nH]c12
InChIKey: OUUOOWGAOGMAHJ-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 293.33, ALogP 2.12, HBA 4, HBD 3, PSA 82.7, QED 0.68