lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(Cl)c1Cl
InChIKey: SYEHKVBHZWARGK-QGZVFWFLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.7, ALogP 4.78, HBA 3, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(C(F)(F)F)c2cn[nH]c2n1
InChIKey: YZNAWPCDOMYVNN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.3, ALogP 2.83, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: BISPGRGAYDRJNP-GOSISDBHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 78154 nM (pChEMBL 4.110000133514404)
Descriptors: MW 389.38, ALogP 2.84, HBA 4, HBD 4, PSA 81.84, QED 0.52
Compound (SMILES): O=C1Cc2c(cc(F)cc2C(=O)Nc2ccc3c(c2)CNC3)N1
InChIKey: XXNSURRELLDGGZ-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 = 29994 nM (pChEMBL 4.519999980926514)
Descriptors: MW 311.32, ALogP 2.18, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): CC(C)CNC(=O)c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: KFACGGYWPVQOQS-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 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 511.4, ALogP 6.11, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): O=C(Nc1cc(Cl)cc([C@H]2C[C@@H]2c2cccc(C3CCNCC3)c2)c1)OCc1ccccc1
InChIKey: SXYMCLAMQGSISM-KAYWLYCHSA-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 = 54143 nM (pChEMBL 4.269999980926514)
Descriptors: MW 461.01, ALogP 6.83, HBA 3, HBD 2, PSA 50.36, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3C(=O)O)CC2)c1
InChIKey: DWNXBMBJXHZMJG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 450.94, ALogP 3.24, HBA 4, HBD 2, PSA 103.78, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2cccc(-c3ccc(O)nc3)c2)cc(C2CC2)n1C
InChIKey: AZZBELNYIIXXIV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 4.23, HBA 4, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc(-c2cnc3n2CCC3)c1
InChIKey: IYONYJPPBMIURY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.41, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): CCc1cc2c(cc1NC(=O)c1cc(F)cc3[nH]ncc13)CNC2
InChIKey: JHEBNBACENOVTD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.36, ALogP 3.12, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2nc3c(C(=O)NCc4ccccn4)cc(Cl)cc3[nH]2)c1
InChIKey: GQEVELUKWPVZHY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.83, ALogP 4.08, HBA 4, HBD 2, PSA 94.46, QED 0.55
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2n[nH]c3c2CNC32CC2)c1)OCc1ccccc1
InChIKey: VWZSTRZTGBWBHD-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 437.89, ALogP 4.16, HBA 5, HBD 4, PSA 108.14, QED 0.48
Compound (SMILES): NCc1cccc(NC(=O)[C@]2(NC(=O)OCc3ccccc3)COc3cc(Br)ccc32)c1
InChIKey: QSWGQPPBOQJWHO-DEOSSOPVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 496.36, ALogP 4.06, HBA 5, HBD 3, PSA 102.68, QED 0.48
Compound (SMILES): O=C(O)c1cc(Cl)ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: BGWGUSNQKDMXAF-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 458.95, ALogP 3.01, HBA 5, HBD 2, PSA 120.85, QED 0.69
Compound (SMILES): CC(C)(C#N)CS(=O)(=O)N1CCC([C@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)CC1
InChIKey: MBEAAZVOCOAQGF-DEOSSOPVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.67, ALogP 2.97, HBA 7, HBD 3, PSA 154.62, QED 0.42
Compound (SMILES): O=C1OCc2ccc(NC(=O)[C@H]3CCNC3)cc21
InChIKey: LKBIZNRUMUJVBG-QMMMGPOBSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.91, HBA 4, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)ccc(Cl)c1F
InChIKey: WDWQXQGGIYYKAI-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 = 18057 nM (pChEMBL 4.739999771118164)
Descriptors: MW 456.28, ALogP 5.42, HBA 4, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: FSSYGQVGQDQEGS-LJQANCHMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.43, ALogP 2.98, HBA 4, HBD 4, PSA 81.84, QED 0.56
Compound (SMILES): CCN1C[C@H]2C[C@@H]1CN2c1nc2ccccc2n(CC)c1=O
InChIKey: MWJWBVVMAQXQJY-CHWSQXEVSA-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 298.39, ALogP 1.7, HBA 5, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): Nc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)n1
InChIKey: FNTMEIQBICUZSN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.83, ALogP 4.32, HBA 5, HBD 3, PSA 106.34, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(C(F)(F)F)nc2[nH]ccc12
InChIKey: DEBHGMFLPJKWFC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.31, ALogP 3.44, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): Fc1cc(CNc2ccc3c(c2)CNC3)c2cc[nH]c2c1
InChIKey: KKRCEPYZNCKHPI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.33, ALogP 3.52, HBA 2, HBD 3, PSA 39.85, QED 0.69
Compound (SMILES): COc1ccc([C@@H](CC(=O)Nc2cccc(CN)c2)NC(=O)OCc2ccccc2)cc1Br
InChIKey: DSPRZPACNOAABS-JOCHJYFZSA-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 = 50059 nM (pChEMBL 4.300000190734863)
Descriptors: MW 512.4, ALogP 4.91, HBA 5, HBD 3, PSA 102.68, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(F)cc2[nH]ncc12
InChIKey: KSNYMIBABGENOZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.28, ALogP 2.12, HBA 3, HBD 4, PSA 106.43, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)ccc1-n1cnnn1
InChIKey: ZDRXRRGRXQVKCQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.77, ALogP 2.17, HBA 6, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc(-c2c[nH]c(=O)c(F)c2)c1
InChIKey: WBVQMLWKQWEIFA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 3.18, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc(-c2nnn[nH]2)c1
InChIKey: HBWIFRARQFJKCI-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 = 5418 nM (pChEMBL 5.269999980926514)
Descriptors: MW 506.91, ALogP 4.31, HBA 8, HBD 3, PSA 148.19, QED 0.31
Compound (SMILES): N[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: HDUOJHZJSWSRIK-MCOVPRHSSA-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 501.63, ALogP 4.87, HBA 5, HBD 3, PSA 102.68, QED 0.37
Compound (SMILES): N#CCc1cc(NC(=O)c2cc(F)cc3[nH]ncc23)cc2c1CNC2
InChIKey: BCHHKEZBSQYCFP-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 = 38305 nM (pChEMBL 4.420000076293945)
Descriptors: MW 335.34, ALogP 2.62, HBA 4, HBD 3, PSA 93.6, QED 0.69
Compound (SMILES): Cc1cccc(-c2ccc([C@@H](NC(=O)OCc3ccccc3)C(=O)Nc3cccc(CN)c3)cc2)c1
InChIKey: VMVFABJPFSEYQV-MUUNZHRXSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 479.58, ALogP 5.73, HBA 4, HBD 3, PSA 93.45, QED 0.3
Compound (SMILES): COC(=O)c1n[nH]cc1CN1CCC(c2nc3ccccc3s2)CC1
InChIKey: XCLPMQWCLXSQHX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 356.45, ALogP 3.19, HBA 6, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc(CO)c2)c1)OCc1ccccc1
InChIKey: DXXBANFQURPUPQ-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 410.86, ALogP 4.83, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): N#Cc1cc(CN)cc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: VDGZPEFDRAJGIB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.88, ALogP 4.67, HBA 5, HBD 3, PSA 117.24, QED 0.52
Compound (SMILES): CCn1c(=O)c(N2CCC[C@H]2c2cncc(Br)c2)nc2ccccc21
InChIKey: ICFNSTQWXGGZCT-INIZCTEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 399.29, ALogP 3.92, HBA 5, HBD 0, PSA 51.02, QED 0.67
Compound (SMILES): NCc1cccc(NC(=O)c2cncc(Cl)c2)c1
InChIKey: PAPJDKDVYNQNMU-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.71, ALogP 2.45, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): NCCCc1ccnc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: IIURGUYBPNGEEO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.92, ALogP 4.63, HBA 5, HBD 3, PSA 106.34, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(CN)c2)cc(NCC(F)(F)F)n1
InChIKey: XQHIZSIMYYKRSD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.33, ALogP 3.08, HBA 4, HBD 3, PSA 80.04, QED 0.78
Compound (SMILES): C[C@]1(OCCO)C(=O)Nc2cc(F)cc(C(=O)Nc3ccc4c(c3)CNC4)c21
InChIKey: NCUQCWNIBKEUQD-HXUWFJFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.4, ALogP 1.86, HBA 5, HBD 4, PSA 99.69, QED 0.63
Compound (SMILES): COC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)nc1
InChIKey: DXXGOVZDOVUWEX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 453.3, ALogP 4.77, HBA 6, HBD 1, PSA 94.59, QED 0.54
Compound (SMILES): NCc1cccc(NC(=O)c2cc3c(F)cc(F)c(F)c3[nH]2)c1
InChIKey: MHIARKOVOWEEER-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.29, ALogP 3.3, HBA 2, HBD 3, PSA 70.91, QED 0.65
Compound (SMILES): CC1(NC(=O)c2cccc3c2CC(=O)N3)CCOCC1
InChIKey: QWRIDGRMBROFQC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 1.48, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CN(C)C(=O)N1Cc2ccc(NC(=O)c3cc(Cl)cc4[nH]ncc34)cc2C1
InChIKey: PRGHAYUSMPSJIG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.84, ALogP 3.47, HBA 3, HBD 2, PSA 81.33, QED 0.71
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: MJIJEXNIVMKPJV-XMMPIXPASA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.56, ALogP 3.52, HBA 6, HBD 3, PSA 126.9, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cc(Cl)cc(C(F)(F)F)c1
InChIKey: WZGMVFWSUUJGPX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.77, ALogP 3.34, HBA 5, HBD 2, PSA 100.63, QED 0.7
Compound (SMILES): CC1=CC[C@H](c2cccc(-c3nn[nH]n3)c2)Nc2cc(Cl)ccc21
InChIKey: JQEHXMVPIIEWJA-MRXNPFEDSA-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 = 33896 nM (pChEMBL 4.46999979019165)
Descriptors: MW 337.81, ALogP 4.48, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): CCNC(=O)Nc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNCCO3)c1
InChIKey: JCFGJVJJANORNU-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.86, ALogP 3.22, HBA 4, HBD 4, PSA 91.49, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1CC2(CC[C@@H]1NS(=O)(=O)c1ccc(Oc3ccccc3Cl)cc1)CC2
InChIKey: DQKHZKPUZKFEQW-MJGOQNOKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 449.96, ALogP 4.53, HBA 5, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): CNC(=O)C[C@H]1NCc2cc(NC(=O)c3cc(Cl)cc4[nH]ncc34)ccc21
InChIKey: BSXUXDTUZKQDQM-MRXNPFEDSA-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 = 999 nM (pChEMBL 6)
Descriptors: MW 383.84, ALogP 2.75, HBA 4, HBD 4, PSA 98.91, QED 0.56
Compound (SMILES): O=C(N[C@@H](C(=O)NCc1c[nH]cn1)c1ccc(OCc2ccccc2)cc1)OCc1ccccc1
InChIKey: WXICTQKMIGDQBH-RUZDIDTESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 470.53, ALogP 4.27, HBA 5, HBD 3, PSA 105.34, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3C(=O)O)CC2)cc1
InChIKey: PASACGKMSSZQQK-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 472.97, ALogP 2.48, HBA 5, HBD 2, PSA 120.85, QED 0.67
Compound (SMILES): C=CC[C@H](Nc1cc(CN)ccn1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: XHDKEKMFLOUVDB-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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.94, ALogP 5.67, HBA 5, HBD 3, PSA 89.27, QED 0.38
Compound (SMILES): Cn1nc(C2CC2)c2c(C(=O)Nc3cccc(CN)c3)cc(C3CC3)nc21
InChIKey: OVTXKRCZSKEOCX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 3.43, HBA 5, HBD 2, PSA 85.83, QED 0.73
Compound (SMILES): C=Cc1cc2c(cc1NC(=O)c1cc(F)cc3[nH]ncc13)CNC2
InChIKey: YZHCFWCEAKHUGP-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 = 32799 nM (pChEMBL 4.480000019073486)
Descriptors: MW 322.34, ALogP 3.2, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)O)cc2)cc1
InChIKey: QJOMIRJAJPKFFL-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 = 17261 nM (pChEMBL 4.760000228881836)
Descriptors: MW 431.9, ALogP 4.73, HBA 4, HBD 2, PSA 92.7, QED 0.56