lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2c(cccc2C(=O)Nc2ccc3c(c2)CNCCO3)N1
InChIKey: KDMYRCNDTBSQHQ-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 = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 323.35, ALogP 1.92, HBA 4, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): O=C(Nc1cc(Cl)cc(-c2cnn3ccc(C(=O)O)cc23)c1)OCc1ccccc1
InChIKey: NBXLPFZWVUGENT-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 421.84, ALogP 5.1, HBA 5, HBD 2, PSA 92.93, QED 0.47
Compound (SMILES): CNC(=O)C[C@H]1CC[C@@H](NC(=O)c2cccc3c2CC(=O)N3)CC1
InChIKey: SXQASLWRCLAFBF-TXEJJXNPSA-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 329.4, ALogP 1.61, HBA 3, HBD 3, PSA 87.3, QED 0.78
Compound (SMILES): CCn1ccnc(N2CC[C@@H](Cc3ccncc3)C2)c1=O
InChIKey: SRLQJVIABDMUQV-AWEZNQCLSA-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 284.36, ALogP 1.73, HBA 5, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): CCc1cc(C(=O)Nc2ccc3c(c2)CNC3)cc2cn[nH]c12
InChIKey: QIMQSBIRLUYONA-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 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.37, ALogP 2.98, HBA 3, HBD 3, PSA 69.81, QED 0.7
Compound (SMILES): CCn1c(=O)c(N2CC3(CCCCC3)C[C@H]2CO)nc2ccccc21
InChIKey: GGRPBBVOFYAXTM-HNNXBMFYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 341.45, ALogP 2.94, HBA 5, HBD 1, PSA 58.36, QED 0.93
Compound (SMILES): c1cc(CN2CCC(c3cscn3)CC2)[nH]n1
InChIKey: HHOJFOTULZCUJW-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 248.35, ALogP 2.25, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(F)cc3[nH]2)c1
InChIKey: GDRRAEYNGABGPX-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 = 14524 nM (pChEMBL 4.840000152587891)
Descriptors: MW 400.46, ALogP 4.79, HBA 3, HBD 3, PSA 69.81, QED 0.46
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NS(=O)(=O)C[C@H]2CCCCO2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: OGYZQBPVZAVKRH-SXOMAYOGSA-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 523.66, ALogP 3.89, HBA 6, HBD 3, PSA 119.75, QED 0.35
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C(F)(F)F)n1
InChIKey: JJBYJNIHYXQJIA-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 = 5148 nM (pChEMBL 5.289999961853027)
Descriptors: MW 341.72, ALogP 3.61, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): c1cncc(N2CCCN(Cc3c[nH]c4ccccc34)CC2)c1
InChIKey: RBJDCGQIOBZYCO-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 306.41, ALogP 3.28, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): O=C1Cc2c(cccc2C(=O)N[C@H]2C[C@H](c3ccon3)C2)N1
InChIKey: SGCVWPLKOAYKRQ-MGCOHNPYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 297.31, ALogP 1.85, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(Cl)cc(C2CC2)c1
InChIKey: KTUHRDVOZMRSGA-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 = 43520 nM (pChEMBL 4.360000133514404)
Descriptors: MW 339.79, ALogP 3.65, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): O=C(O)c1cc(Cl)c(F)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIKey: VSUZHQXYCHIHML-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 = 11235 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.28, ALogP 5.42, HBA 4, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc2nc(N3CC[C@H](CO)C3)c(=O)n(CC)c2c1
InChIKey: OQFJDPTTZVXGTM-LBPRGKRZSA-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 = 90428 nM (pChEMBL 4.039999961853027)
Descriptors: MW 344.42, ALogP 0.98, HBA 6, HBD 2, PSA 87.46, QED 0.84
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCN(Cc3ccncc3)CC2)c1
InChIKey: GIIJUTPPFJMSMW-SANMLTNESA-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 487.6, ALogP 3.69, HBA 6, HBD 3, PSA 109.58, QED 0.42
Compound (SMILES): C=CC[C@H]1NCc2cc(NC(=O)c3cc(F)cc4c3CC(=O)N4)ccc21
InChIKey: KYTRUWUITGKCGW-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 = 23634 nM (pChEMBL 4.630000114440918)
Descriptors: MW 351.38, ALogP 3.29, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): O=C(O)c1cc(Cl)ccc1S(=O)(=O)N[C@H]1CC[C@H](Oc2cnccn2)CC1
InChIKey: AWNJPAYLGHELJQ-JOCQHMNTSA-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 2.5, HBA 6, HBD 2, PSA 118.48, QED 0.75
Compound (SMILES): O=c1ccccn1-c1ncc(Br)cn1
InChIKey: HFECIRYSAZRQGN-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 252.07, ALogP 1.39, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): Cc1cnccc1-c1cc(NC(=O)c2cc(F)cc3[nH]ncc23)cc2c1CNC2
InChIKey: RHMCIVUJUUZDDJ-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 387.42, ALogP 3.93, HBA 4, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ncccn3)cc2)c1
InChIKey: ZIYTUFNCUJROQF-SANMLTNESA-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 497.56, ALogP 4.12, HBA 7, HBD 3, PSA 128.46, QED 0.3
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(-c3ccc(N)nc3)cc2)c1
InChIKey: PGKORXWKXQUWTH-SANMLTNESA-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 481.56, ALogP 4.4, HBA 6, HBD 4, PSA 132.36, QED 0.29
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NS(=O)(=O)c2cccnc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: TVHYSPLDDNAUCK-AREMUKBSSA-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 502.6, ALogP 3.78, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): Clc1cccc([C@H](C#Cc2ccccc2)Nc2cccc(-c3nn[nH]n3)c2)c1
InChIKey: UQKWWSJPSWKIHB-NRFANRHFSA-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 = 4117 nM (pChEMBL 5.380000114440918)
Descriptors: MW 385.86, ALogP 4.73, HBA 4, HBD 2, PSA 66.49, QED 0.5
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cc3n(n2)CCNC3)c1)OCc1ccccc1
InChIKey: JEHPRLMWXHQLOS-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 425.88, ALogP 3.64, HBA 6, HBD 3, PSA 97.28, QED 0.58
Compound (SMILES): O=C(NCc1cc(Cl)ccc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C1CC1
InChIKey: KFGVKQAVDKSPQD-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 491.4, ALogP 5.61, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): NCc1cccc(NC(=O)[C@H]2[C@H]3CCCCC[C@H]3[C@H]2NC(=O)OCc2ccccc2)c1
InChIKey: VRJRAVPMCPQRLV-GSPCLOLRSA-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 = 41280 nM (pChEMBL 4.380000114440918)
Descriptors: MW 421.54, ALogP 4.21, HBA 4, HBD 3, PSA 93.45, QED 0.65
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)C2CCCCC2)c1
InChIKey: MCPODZZKQKAECN-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 395.5, ALogP 3.96, HBA 4, HBD 3, PSA 93.45, QED 0.66
Compound (SMILES): CCn1c(=O)c(N2CC[C@]3(CNC(=O)O3)C2)nc2ccccc21
InChIKey: UABRHDZPECZHTF-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 314.35, ALogP 1.11, HBA 6, HBD 1, PSA 76.46, QED 0.9
Compound (SMILES): Cn1cc(-c2ccc([C@@H](NC(=O)OCc3ccccc3)C(=O)Nc3cccc(CN)c3)cc2)cn1
InChIKey: FIFHAXIQIDOWTR-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 469.55, ALogP 4.15, HBA 6, HBD 3, PSA 111.27, QED 0.36
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc(C3(C(=O)O)CCC3)c2)c1)OCc1ccccc1
InChIKey: XWGPXMLVMTVNMR-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 = 12829 nM (pChEMBL 4.889999866485596)
Descriptors: MW 478.93, ALogP 5.85, HBA 4, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): Clc1cc(Cl)c2c(CN3CCC(c4cscn4)CC3)c[nH]c2c1
InChIKey: XQALBJNERFBGRV-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 366.32, ALogP 5.31, HBA 3, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: RWYNHEXAHKMPAM-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 = 4841 nM (pChEMBL 5.320000171661377)
Descriptors: MW 390.39, ALogP 4.36, HBA 3, HBD 3, PSA 69.81, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cc(Cl)cc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1
InChIKey: INLULVJYERNDNO-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 385.82, ALogP 2.91, HBA 5, HBD 4, PSA 124.69, QED 0.54
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cc(-c3nnn[nH]3)ccc2F)c1)OCc1ccccc1
InChIKey: BCXMFQPREKTYRX-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 = 7476 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466.86, ALogP 4.66, HBA 6, HBD 3, PSA 121.89, QED 0.38
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCC(c4cscn4)CC3)c2c1
InChIKey: MCQWCJMNZVGHRL-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 322.44, ALogP 3.88, HBA 4, HBD 1, PSA 55.71, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc3c2CNC3)c1)OCc1ccccc1
InChIKey: VUGUPDDCJPZEOU-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 421.88, ALogP 4.94, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): O=C(Nc1cc([C@H]2CCOC2)ccn1)c1cc(Br)cc2[nH]ccc12
InChIKey: LKCHNINDXTUFEV-LBPRGKRZSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 386.25, ALogP 4.08, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): Cc1cc(-c2cccc([C@@H](NC(=O)OCc3ccccc3)C(=O)Nc3cccc(CN)c3)c2)ccn1
InChIKey: SFQYANUPBVGQEE-HHHXNRCGSA-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 480.57, ALogP 5.12, HBA 5, HBD 3, PSA 106.34, QED 0.32
Compound (SMILES): O=C1Cc2c(cccc2C(=O)N[C@H]2CCSC3(CCOCC3)C2)N1
InChIKey: XHXUYFMNZXUFQD-LBPRGKRZSA-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 346.45, ALogP 2.36, HBA 4, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): Cc1cc(C(=O)N[C@H](CC(=O)Nc2cccc(CN)c2)c2ccc(OCc3ccccc3)c(Br)c2)sn1
InChIKey: JJXXVMGKIZMIAB-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 Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 16765 nM (pChEMBL 4.78000020980835)
Descriptors: MW 579.52, ALogP 5.75, HBA 6, HBD 3, PSA 106.34, QED 0.22
Compound (SMILES): CCc1cc(C(=O)Nc2cccc(-n3nn[nH]c3=O)c2)sc1-c1ccc(Cl)cc1
InChIKey: NANQNVSFILJTSY-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 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 425.9, ALogP 4.15, HBA 6, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2cccc(-c3cncnc3)c2)c1
InChIKey: PEKIQRJBPWXPOG-VWLOTQADSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 467.53, ALogP 4.21, HBA 6, HBD 3, PSA 119.23, QED 0.36
Compound (SMILES): CC(=O)NCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: SNPJEVXCRRVYSL-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 451.91, ALogP 4.98, HBA 4, HBD 3, PSA 96.53, QED 0.47
Compound (SMILES): CN(c1ncnc(-c2ccsc2C=O)n1)C1CCNCC1
InChIKey: SKSVJKHHMBYSIB-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 303.39, ALogP 1.6, HBA 7, HBD 1, PSA 71.01, QED 0.87
Compound (SMILES): C=C(C)c1cc(NC(=O)OCc2ccccc2)cc(C(=O)Nc2cccc(CN)c2)c1
InChIKey: LTUVXZZQBSOSSC-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 = 14831 nM (pChEMBL 4.829999923706055)
Descriptors: MW 415.49, ALogP 5.18, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)CN[C@H]2C1CC1)c1cc(F)cc2[nH]ncc12
InChIKey: SZOHOEHZGBAMSJ-SFHVURJKSA-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 = 15658 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.37, ALogP 3.51, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2cccc(OCc3ncccn3)c2)c1
InChIKey: CHKSLLPJNRYHMY-AREMUKBSSA-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 497.56, ALogP 4.12, HBA 7, HBD 3, PSA 128.46, QED 0.3
Compound (SMILES): CCn1ccnc(N2CC[C@@H](CC#N)C2)c1=O
InChIKey: XCHCLMPQRZTENH-SNVBAGLBSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 232.29, ALogP 1, HBA 5, HBD 0, PSA 61.92, QED 0.78
Compound (SMILES): CNC(=O)[C@H](Nc1cccc(C2(C(=O)O)CCC2)c1)c1cc(Cl)cc(C2CC2)c1
InChIKey: YHBIIKNKVBZEGS-HXUWFJFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 412.92, ALogP 4.62, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: UKFSSTGEBRFMAY-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 473.94, ALogP 4.71, HBA 5, HBD 3, PSA 113.6, QED 0.46
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2ccc(N3CCCNCC3)cc2)c1)OCc1ccccc1
InChIKey: ZHHIAXOTRNJPHO-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 = 27638 nM (pChEMBL 4.559999942779541)
Descriptors: MW 478.98, ALogP 5.14, HBA 5, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): O=C(Nc1cc(-c2cccnc2)ccn1)c1cnc(C2CC2)s1
InChIKey: GLLGJRNCRUPBML-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 322.39, ALogP 3.73, HBA 5, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): CCn1c(=O)c(N2C[C@H]3CCS(=O)(=O)[C@H]3C2)nc2ccccc21
InChIKey: FWPGCDUWSXIBAN-RISCZKNCSA-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 333.41, ALogP 1.04, HBA 6, HBD 0, PSA 72.27, QED 0.82