lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)c1ccc(Cl)cc1[C@H](Nc1ccc2c(c1)CNC2)C(=O)NCC(F)F
InChIKey: MFUWTXDNZREAAD-FQEVSTJZSA-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.88, ALogP 4.51, HBA 3, HBD 3, PSA 53.16, QED 0.63
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)C[C@H](C(N)=O)O3)cc(C2CC2)n1C
InChIKey: LOIBELBTZLOQTK-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 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 339.4, ALogP 2.25, HBA 4, HBD 2, PSA 86.35, QED 0.9
Compound (SMILES): NCc1cccc(NC(=O)C[C@H](NC(=O)OCc2ccccc2)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: GQSXRYMXQDROSX-QFIPXVFZSA-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 = 39542 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.48, ALogP 5.04, HBA 5, HBD 3, PSA 102.68, QED 0.39
Compound (SMILES): N#Cc1c[nH]c2ccc(C(=O)Nc3ccc4c(c3)CNC4)cc12
InChIKey: ZJWNGHKHEFDVON-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 = 9061 nM (pChEMBL 5.039999961853027)
Descriptors: MW 302.34, ALogP 2.9, HBA 3, HBD 3, PSA 80.71, QED 0.68
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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.36wgqn273gk5/v1
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
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 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 333.39, ALogP 3.15, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3nc4c(s3)CCC4)nc12
InChIKey: YUZYKFOYRRFWIP-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 = 40250 nM (pChEMBL 4.389999866485596)
Descriptors: MW 435.94, ALogP 4.68, HBA 5, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): N#C[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: JSSBXJLMGROFAC-NRFANRHFSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 24633 nM (pChEMBL 4.610000133514404)
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 = 58695 nM (pChEMBL 4.230000019073486)
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: 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 = 31313 nM (pChEMBL 4.5)
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 (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 = 4673 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.21, ALogP 2.47, HBA 3, HBD 4, PSA 89.78, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC2CCC2)cc(C2CC2)n1C
InChIKey: NBKAWUKLUOMVOC-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 391.52, ALogP 4.54, HBA 3, HBD 1, PSA 54.34, QED 0.81
Compound (SMILES): CNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: OEPGZUVLMGRCMZ-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.93, ALogP 4.39, HBA 4, HBD 4, PSA 81.84, QED 0.38
Compound (SMILES): O=C(Nc1cc(Cl)cc([C@H]2[C@H](CO)[C@@H]2c2cccc(-c3nn[nH]n3)c2)c1)OCc1ccccc1
InChIKey: SEGMXCXNVSHCMM-VJBWXMMDSA-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 = 84052 nM (pChEMBL 4.079999923706055)
Descriptors: MW 475.94, ALogP 4.76, HBA 6, HBD 3, PSA 113.02, QED 0.35
Compound (SMILES): O=C(Nc1ccc2c(c1)CN[C@H]2C[C@H](O)CO)c1cc(F)cc2[nH]ncc12
InChIKey: DCRUZUKSCGFGKB-GUYCJALGSA-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 = 40066 nM (pChEMBL 4.400000095367432)
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 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 323.79, ALogP 3.5, HBA 4, HBD 3, PSA 76.53, QED 0.69
Compound (SMILES): O=C(NCCCn1ccnc1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: HTWXCHNCMPKGAN-XMMPIXPASA-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 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.99, ALogP 4.38, HBA 5, HBD 3, PSA 70.98, QED 0.42
Compound (SMILES): Clc1cc(CNc2ncc3c(n2)CNC3)c2cn[nH]c2c1
InChIKey: DSKTVMMFDOGAPM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 300.75, ALogP 2.22, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)ccc1-n1cncn1
InChIKey: LLQKJCZAMTUJAP-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 = 42701 nM (pChEMBL 4.369999885559082)
Descriptors: MW 339.79, ALogP 2.78, HBA 5, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): CC(C)Cn1cc2c(C(=O)Nc3ccc4c(c3)CNC4)cc(Cl)cc2n1
InChIKey: NNOSLWOBDFALSS-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 = 14681 nM (pChEMBL 4.829999923706055)
Descriptors: MW 368.87, ALogP 4.2, HBA 4, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: DKTMUEIBPBVBCB-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 = 29889 nM (pChEMBL 4.519999980926514)
Descriptors: MW 495.58, ALogP 5.33, HBA 5, HBD 3, PSA 102.68, QED 0.28
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2nn(C3CCOCC3)cc12
InChIKey: QRNWMXPQNFXZKL-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 = 14021 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.88, ALogP 3.9, HBA 5, HBD 2, PSA 68.18, QED 0.7
Compound (SMILES): NCc1cccc(NC(=O)C[C@H](NC(=O)OCc2ccccc2)c2ccc(Cl)c(Br)c2)c1
InChIKey: KQJHGBBDUJKZHD-QFIPXVFZSA-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 = 18846 nM (pChEMBL 4.71999979019165)
Descriptors: MW 516.82, ALogP 5.56, HBA 4, HBD 3, PSA 93.45, QED 0.37
Compound (SMILES): Clc1cc(CNc2ccc3c(n2)CNC3)c2cn[nH]c2c1
InChIKey: KSVQSEGMHRMQQW-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 299.76, ALogP 2.83, HBA 4, HBD 3, PSA 65.63, QED 0.7
Compound (SMILES): O=C1Cc2c(cccc2C(=O)Nc2ccc3c(c2)CCNCC3)N1
InChIKey: QBDRVMBVOHWNEB-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 = 33806 nM (pChEMBL 4.46999979019165)
Descriptors: MW 321.38, ALogP 2.12, HBA 3, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): CCCc1sc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)cc1CC
InChIKey: CSAIJGZLFJRETL-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 341.44, ALogP 3.7, HBA 5, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccc(F)cc3O)nc12
InChIKey: IDZTVVJCBBJNFA-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 422.85, ALogP 4.58, HBA 4, HBD 4, PSA 90.04, QED 0.39
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: 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 = 14793 nM (pChEMBL 4.829999923706055)
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: 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 = 7927 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.88, ALogP 4.95, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)cc(C2CC2)n1C
InChIKey: KKJSJIDTMCACRW-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 362.43, ALogP 4.39, HBA 5, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): NCc1cccc(NC(=O)C[C@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)c(Br)c2)c1
InChIKey: UWQUSMTYHGZSQB-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 = 2684 nM (pChEMBL 5.570000171661377)
Descriptors: MW 588.5, ALogP 6.48, HBA 5, HBD 3, PSA 102.68, QED 0.19
Compound (SMILES): C=CC[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc2[nH]ncc12
InChIKey: OVNHYDIKDSZAJJ-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 365.83, ALogP 4.13, HBA 5, HBD 3, PSA 95.17, QED 0.45
Compound (SMILES): O=C(O)COc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: BJNRWJBAWZDRNQ-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 454.87, ALogP 4.8, HBA 5, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): O=C(NCCCF)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: PRKQRQUDBSFLCZ-OAQYLSRUSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.91, ALogP 4.45, HBA 3, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): COCc1cc(Cl)cc([C@H](Nc2ccc3c(c2)CNC3)C(=O)NCC(F)F)c1
InChIKey: HYFHHERLTIVBRW-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.86, ALogP 3.62, HBA 4, HBD 3, PSA 62.39, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: IREYCJKAJZZQGP-OAQYLSRUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 491.94, ALogP 4.17, HBA 7, HBD 4, PSA 133.92, QED 0.29
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)ccc1Cl
InChIKey: MCTLWJZMPWVEDG-QGZVFWFLSA-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 = 3009 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.26, ALogP 4.13, HBA 3, HBD 3, PSA 53.16, QED 0.68
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 = 14 nM (pChEMBL 7.849999904632568)
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: 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 = 9093 nM (pChEMBL 5.039999961853027)
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: 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 = 33891 nM (pChEMBL 4.46999979019165)
Descriptors: MW 400.41, ALogP 3.58, HBA 4, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): NCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cc(Cl)cc(NC(=O)OCc3ccccc3)c1)N2
InChIKey: VOGDIVITMMQQBW-HRNNMHKYSA-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 = 6908 nM (pChEMBL 5.159999847412109)
Descriptors: MW 477.99, ALogP 6.18, HBA 5, HBD 3, PSA 85.61, QED 0.41
Compound (SMILES): CC[C@H](Cc1nnn[nH]1)c1ccc(NC(=O)c2cc(Cl)cc(-n3cccc3)c2)cc1
InChIKey: DISXDGOBDICSKS-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 = 52922 nM (pChEMBL 4.28000020980835)
Descriptors: MW 420.9, ALogP 4.63, HBA 5, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: FVYIWQXFBVNBSZ-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 466.92, ALogP 5.75, HBA 4, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cc(Cl)cc(-c2ccccc2)c1
InChIKey: KSPXLFIXYOMAMI-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 411.87, ALogP 3.99, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): COCn1ncc2c(C(=O)Nc3ccc4c(c3)CNC4)cc(Cl)cc21
InChIKey: SWTWJAZAZYSJAR-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 = 3729 nM (pChEMBL 5.429999828338623)
Descriptors: MW 356.81, ALogP 3.15, HBA 5, HBD 2, PSA 68.18, QED 0.75
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]cnc12
InChIKey: XODHXRMPQHFQNG-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 = 13477 nM (pChEMBL 4.869999885559082)
Descriptors: MW 296.3, ALogP 2.56, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(F)cc3[nH]2)c1
InChIKey: JZFQDQTYMPGIKT-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 = 5221 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.43, ALogP 4.23, HBA 4, HBD 3, PSA 79.04, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2ccncc12
InChIKey: AZLMKKBUHYQTET-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 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.34, ALogP 3.09, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccc(Br)c(Cl)c2)c1
InChIKey: KUPAXZREUMHZEX-OAQYLSRUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 8648 nM (pChEMBL 5.059999942779541)
Descriptors: MW 502.8, ALogP 5.17, HBA 4, HBD 3, PSA 93.45, QED 0.42
Compound (SMILES): CO[C@H]1C[C@H](n2ncc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(Cl)cc32)C1
InChIKey: DTZSIXFDHUTVRB-QAQDUYKDSA-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 = 2546 nM (pChEMBL 5.590000152587891)
Descriptors: MW 396.88, ALogP 3.9, HBA 5, HBD 2, PSA 68.18, QED 0.7
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 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 388.39, ALogP 3.44, HBA 3, HBD 4, PSA 68.95, QED 0.52
Compound (SMILES): CC(=O)N1CC[C@]2(C1)C(=O)Nc1cccc(C(=O)Nc3ccc4c(c3)CNC4)c12
InChIKey: DIPBWNTWHDXVOK-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.44, ALogP 1.98, HBA 4, HBD 3, PSA 90.54, QED 0.73
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cncc(C(=O)O)c2)c1)OCc1ccccc1
InChIKey: OVGWZVNBCWQYIR-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 425.83, ALogP 4.43, HBA 5, HBD 3, PSA 117.62, QED 0.54
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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 31583 nM (pChEMBL 4.5)
Descriptors: MW 420.94, ALogP 5.86, HBA 3, HBD 2, PSA 64.35, QED 0.5
Compound (SMILES): N#Cc1cccc(-c2nc3c(C(=O)Nc4cccc(F)c4)cc(Cl)cc3[nH]2)c1
InChIKey: BBQIKSSRFGSDFR-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 390.81, ALogP 5.15, HBA 3, HBD 2, PSA 81.57, QED 0.51