lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2cc(C(=O)Nc3ccc4c(c3)CNC4)ccc2N1
InChIKey: QDANXSJPLDZYDO-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 7129 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.33, ALogP 2.04, HBA 3, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Br)cc2ccccc12
InChIKey: YZHYFSVMHGIKTO-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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.36wgqn273gk5/v1
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 460.32, ALogP 4.74, HBA 3, HBD 3, PSA 53.16, QED 0.5
Compound (SMILES): COC(=O)c1cc2c(cc1NC(=O)c1cc(F)cc3[nH]ncc13)CNC2
InChIKey: XBNDXFMXADIXAW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.34, ALogP 2.34, HBA 5, HBD 3, PSA 96.11, QED 0.63
Compound (SMILES): C[C@H]1NCc2cc(NC(=O)c3cc(F)cc4[nH]ncc34)ccc21
InChIKey: HJIDQTDINPFQQQ-SECBINFHSA-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 = 69848 nM (pChEMBL 4.159999847412109)
Descriptors: MW 310.33, ALogP 3.12, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): CCCNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: SXCDIRRWDDNQMG-LJQANCHMSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.88, ALogP 3.5, HBA 4, HBD 4, PSA 81.84, QED 0.52
Compound (SMILES): COCCCNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: HTAYMIMYDABRJF-JOCHJYFZSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 413.95, ALogP 4.13, HBA 4, HBD 3, PSA 62.39, QED 0.54
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Br)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: CTTXZFXGURZMKX-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 571.25, ALogP 6.69, HBA 4, HBD 3, PSA 62.39, QED 0.28
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)C2CCC(c3ccccc3)CC2)c1
InChIKey: IZQQQWPTTXUSET-JYPDZDFGSA-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 = 8313 nM (pChEMBL 5.079999923706055)
Descriptors: MW 471.6, ALogP 5.35, HBA 4, HBD 3, PSA 93.45, QED 0.41
Compound (SMILES): O=C(Nc1cc2c(cn1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: JJFSNAIZYWNQHJ-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 297.29, ALogP 1.95, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1CN
InChIKey: SJZTVWLKQSUBJS-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 423.9, ALogP 5.11, HBA 4, HBD 3, PSA 93.45, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]c(-c3ccccc3)nc12
InChIKey: DWEGWCUYPPIYDT-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 3568 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.4, ALogP 4.22, HBA 3, HBD 3, PSA 69.81, QED 0.5
Compound (SMILES): NC(=O)COc1ccc(Br)cc1[C@H](Nc1ccc2c(c1)CNC2)C(=O)NCC(F)F
InChIKey: IYVNDTUBCYGEPC-IBGZPJMESA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 483.31, ALogP 2.45, HBA 5, HBD 4, PSA 105.48, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2[nH]c(C(F)(F)F)cc12
InChIKey: CTDQYLLGWREUCP-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 4 (strain Philippines/H241/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 345.32, ALogP 4.04, HBA 2, HBD 3, PSA 56.92, QED 0.66
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2cn[nH]c12
InChIKey: VEMOCZIJZUFOLW-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 41870 nM (pChEMBL 4.380000114440918)
Descriptors: MW 312.76, ALogP 3.07, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(Nc1cc2c(c(-c3c[nH]c(=O)c(F)c3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: TZGYWQZLYASODN-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 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.38, ALogP 3.05, HBA 4, HBD 4, PSA 102.67, QED 0.42
Compound (SMILES): NCc1cccc([C@H]2C[C@@H]2c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: FUIZMCSXSRIOQK-DHIUTWEWSA-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 = 6032 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.91, ALogP 5.82, HBA 3, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): N#CCOc1ccc(Br)cc1[C@H](Nc1ccc2c(c1)CNC2)C(=O)NCC(F)F
InChIKey: BGUIGLJMAGKZKR-IBGZPJMESA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 465.3, ALogP 3.49, HBA 5, HBD 3, PSA 86.18, QED 0.56
Compound (SMILES): C=CC[C@H]1NCc2cc(NC(=O)c3cccc4c3CC(=O)N4)ccc21
InChIKey: DOWZIGAXQRVJQH-QGZVFWFLSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 4 (strain Philippines/H241/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 333.39, ALogP 3.15, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): N#C[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: JSSBXJLMGROFAC-NRFANRHFSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 10024 nM (pChEMBL 5)
Descriptors: MW 459.9, ALogP 4.95, HBA 7, HBD 3, PSA 128.61, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: WHSNUVFYTJYWKN-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 = 89727 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.76, ALogP 3.07, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1ccc2[nH]cc(C3CCNCC3)c2c1
InChIKey: WUVCHUBJGOBPOQ-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 31174 nM (pChEMBL 4.510000228881836)
Descriptors: MW 360.46, ALogP 3.49, HBA 3, HBD 4, PSA 68.95, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Br)cc2[nH]c(=O)[nH]c12
InChIKey: ICDGBAJYMSURGO-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 21547 nM (pChEMBL 4.670000076293945)
Descriptors: MW 373.21, ALogP 2.47, HBA 3, HBD 4, PSA 89.78, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: OEPGZUVLMGRCMZ-JOCHJYFZSA-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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.93, ALogP 4.39, HBA 4, HBD 4, PSA 81.84, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)CN[C@H]2C[C@H](O)CO)c1cc(F)cc2[nH]ncc12
InChIKey: DCRUZUKSCGFGKB-GUYCJALGSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.38, ALogP 1.84, HBA 5, HBD 5, PSA 110.27, QED 0.47
Compound (SMILES): N#C[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: JYHIVSRGFWRCHH-KRWDZBQOSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 4 (strain Philippines/H241/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 323.79, ALogP 3.5, HBA 4, HBD 3, PSA 76.53, QED 0.69
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: DKTMUEIBPBVBCB-NDEPHWFRSA-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 = 6969 nM (pChEMBL 5.159999847412109)
Descriptors: MW 495.58, ALogP 5.33, HBA 5, HBD 3, PSA 102.68, QED 0.28
Compound (SMILES): NCc1cccc(NC(=O)C[C@H](NC(=O)OCc2ccccc2)c2ccc(Cl)c(Br)c2)c1
InChIKey: KQJHGBBDUJKZHD-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 = 12949 nM (pChEMBL 4.889999866485596)
Descriptors: MW 516.82, ALogP 5.56, HBA 4, HBD 3, PSA 93.45, QED 0.37
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc([C@H]3C[C@H]3C(=O)O)c2)c1)OCc1ccccc1
InChIKey: MHTWIWFGKFEYHS-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 = 62069 nM (pChEMBL 4.210000038146973)
Descriptors: MW 464.91, ALogP 5.53, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): Clc1cc([C@@H]2C[C@H]2c2cccc(C3CCNCC3)c2)c2cn[nH]c2c1
InChIKey: GRYMJVQISAPYJR-PKOBYXMFSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 5945 nM (pChEMBL 5.230000019073486)
Descriptors: MW 351.88, ALogP 4.95, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): NCc1cccc(NC(=O)C[C@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)c(Br)c2)c1
InChIKey: UWQUSMTYHGZSQB-NDEPHWFRSA-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 = 6737 nM (pChEMBL 5.170000076293945)
Descriptors: MW 588.5, ALogP 6.48, HBA 5, HBD 3, PSA 102.68, QED 0.19
Compound (SMILES): N#Cc1ccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(F)cc3[nH]2)cc1
InChIKey: VDVJSTLSRHCVGS-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.41, ALogP 4.1, HBA 4, HBD 3, PSA 93.6, QED 0.49
Compound (SMILES): Cc1c(C(=O)Nc2cc(-c3cccnc3)ccn2)cc(C2CC2)n1C
InChIKey: ODJBDYWGMHWYRL-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 4832 nM (pChEMBL 5.320000171661377)
Descriptors: MW 332.41, ALogP 3.92, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc(-c2ccc3c(=O)[nH]ncc3c2)c1
InChIKey: YHCJBMPXLPLYSI-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 400.41, ALogP 3.58, HBA 4, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): COc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(F)cc3[nH]2)c1
InChIKey: JZFQDQTYMPGIKT-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 5415 nM (pChEMBL 5.269999980926514)
Descriptors: MW 402.43, ALogP 4.23, HBA 4, HBD 3, PSA 79.04, QED 0.48
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccc(Br)c(Cl)c2)c1
InChIKey: KUPAXZREUMHZEX-OAQYLSRUSA-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 = 6792 nM (pChEMBL 5.170000076293945)
Descriptors: MW 502.8, ALogP 5.17, HBA 4, HBD 3, PSA 93.45, QED 0.42
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]ccc12
InChIKey: KWOOEEUNIJWTGT-LJQANCHMSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 4 (strain Philippines/H241/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 388.39, ALogP 3.44, HBA 3, HBD 4, PSA 68.95, QED 0.52
Compound (SMILES): NCCc1ccc([C@H]2C[C@@H]2c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: LHBCALZHKQQUGK-DNQXCXABSA-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 = 8687 nM (pChEMBL 5.059999942779541)
Descriptors: MW 420.94, ALogP 5.86, HBA 3, HBD 2, PSA 64.35, QED 0.5
Compound (SMILES): O=C(Nc1cnc2c(c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: LPGIDXODXUYNEY-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 297.29, ALogP 1.95, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1cc2c(cc1Br)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: WQOWBVGRBNXRMY-HXUWFJFHSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.77, ALogP 5.12, HBA 3, HBD 3, PSA 53.16, QED 0.51
Compound (SMILES): CC(C)c1nnc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(F)cc3[nH]2)s1
InChIKey: RSOBJAAUDASANC-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 = 559 nM (pChEMBL 6.25)
Descriptors: MW 422.49, ALogP 4.2, HBA 6, HBD 3, PSA 95.59, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Br)cc([C@H](Nc2ccc3c(c2)CNC3)C(=O)NCC(F)F)c1
InChIKey: ZSXOLMJFELISNG-SFHVURJKSA-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 < 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 467.31, ALogP 2.95, HBA 4, HBD 4, PSA 82.26, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)CN[C@H]2CC1CC1)c1cc(F)cc2[nH]ncc12
InChIKey: AUXJYFRMNIDMEB-SFHVURJKSA-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.4, ALogP 3.9, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): C=CC[C@H]1NCc2cc(NC(=O)c3cc(Cl)cc4[nH]ncc34)ccc21
InChIKey: PBPJCZREHBAFOF-QGZVFWFLSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 4 (strain Philippines/H241/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 352.83, ALogP 4.19, HBA 3, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): Cc1nc2c(C(=O)Nc3ccc4c(c3)CNC4)cc(Cl)cc2[nH]1
InChIKey: UDLJCSBFJHWTRB-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 326.79, ALogP 3.38, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C1Nc2ccc(C(=O)Nc3ccc4c(c3)CNC4)cc2C1=O
InChIKey: NORPWCVCGQQMTR-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 = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.31, ALogP 1.68, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: ICQUELKYUIMQAY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 2.6, HBA 3, HBD 4, PSA 100.23, QED 0.51
Compound (SMILES): O=C(Nc1cc(Cl)cc(-c2ccc3[nH]c(C(=O)O)cc3c2)c1)OCc1ccccc1
InChIKey: JBKGPNSINFGAOC-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 5819 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.85, ALogP 5.94, HBA 3, HBD 3, PSA 91.42, QED 0.37
Compound (SMILES): O=C(NCCC1CC1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: BPNHZUMJIWOFPU-HSZRJFAPSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 4 (strain Philippines/H241/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 409.96, ALogP 4.89, HBA 3, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc([C@H]3CCNC3)c2)c1)OCc1ccccc1
InChIKey: YRICBXZEGYTNEA-IBGZPJMESA-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 = 58323 nM (pChEMBL 4.230000019073486)
Descriptors: MW 449.94, ALogP 5.42, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): NCc1cccc(CNC(=O)[C@H]2[C@H]3CCCCC[C@H]3[C@H]2NC(=O)OCc2ccccc2)c1
InChIKey: VEZZQKPRWYYWEN-UARRHKHWSA-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 = 44376 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.57, ALogP 3.88, HBA 4, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): O=C(O)c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: MRUFTMJDEQYAJA-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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 8364 nM (pChEMBL 5.079999923706055)
Descriptors: MW 456.28, ALogP 5.42, HBA 4, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): NCc1cccc(-c2csc3cc(C(=O)Nc4ccc5c(c4)CNC5)ccc23)c1
InChIKey: GBNXITZIQULYRN-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 29855 nM (pChEMBL 4.53000020980835)
Descriptors: MW 399.52, ALogP 4.88, HBA 4, HBD 3, PSA 67.15, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2cc[nH]c12
InChIKey: WWMKLYIJJDODBH-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 4 (strain Philippines/H241/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 311.77, ALogP 3.68, HBA 2, HBD 3, PSA 56.92, QED 0.68
Compound (SMILES): C=CC[C@H]1NCc2cc(NC(=O)c3cc(F)cc4[nH]ncc34)ccc21
InChIKey: FGBRRFWWKCBVQJ-QGZVFWFLSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 4 (strain Philippines/H241/1956) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 336.37, ALogP 3.67, HBA 3, HBD 3, PSA 69.81, QED 0.64