lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1ccnc(N2CC[C@H](CO)C2)c1=O)NCc1cc[nH]n1
InChIKey: WUUVNAGUJFYAGS-NSHDSACASA-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 332.36, ALogP -0.9, HBA 7, HBD 3, PSA 116.14, QED 0.63
Compound (SMILES): CN(C)Cc1csc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)n1
InChIKey: YVAAYBARECWSES-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 444.94, ALogP 4.86, HBA 6, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2cc(C3CCOCC3)ccn2)cc(C2CC2)n1C
InChIKey: WNWBYKQBUVKYMR-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 339.44, ALogP 3.75, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIKey: XIHMVSULKSZXDQ-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 341.77, ALogP 2.85, HBA 4, HBD 2, PSA 92.7, QED 0.87
Compound (SMILES): N#Cc1cccc(-c2nc3c(C(=O)Nc4ccc(F)cc4)cc(Cl)cc3[nH]2)c1
InChIKey: KOORYMQKPOTEBL-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 390.81, ALogP 5.15, HBA 3, HBD 2, PSA 81.57, QED 0.51
Compound (SMILES): Cc1c(C(=O)Nc2cc(CCCN)ccn2)cc(C2CC2)n1C
InChIKey: IDBMGRWHNFIFQA-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 = 74566 nM (pChEMBL 4.130000114440918)
Descriptors: MW 312.42, ALogP 2.75, HBA 4, HBD 2, PSA 72.94, QED 0.86
Compound (SMILES): NCc1cccc(NC(=O)[C@H]2CCCN(C(=O)CC3CC3)C2)c1
InChIKey: QUXDSBBXTKZXQF-HNNXBMFYSA-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 315.42, ALogP 2.12, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): O=C(O)c1ccsc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: GTRDBGMQUGSSKO-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 = 27793 nM (pChEMBL 4.559999942779541)
Descriptors: MW 409.87, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): Cc1ccc2cccc(NC(=O)C3CCN(c4ccc(C=O)cc4)CC3)c2n1
InChIKey: ZVSAEXVYTQFTSK-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 = 30295 nM (pChEMBL 4.519999980926514)
Descriptors: MW 373.46, ALogP 4.21, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): COC(=O)c1cc(CN)cc([C@@H]2C[C@H]2c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: JVDWKWIVRSEDJY-ZEQRLZLVSA-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 464.95, ALogP 5.61, HBA 5, HBD 2, PSA 90.65, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(F)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: REEBTKIKHGOEOO-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 = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 335.36, ALogP 1.33, HBA 4, HBD 3, PSA 101.29, QED 0.79
Compound (SMILES): CCn1c(=O)c(N2CC[C@H](CO)C2)nc2cc(C(=O)NCc3ccccc3)ccc21
InChIKey: WPTOVRMJKFHXFW-KRWDZBQOSA-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 406.49, ALogP 2.16, HBA 6, HBD 2, PSA 87.46, QED 0.66
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: NWBJUAQMAYNEOC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 390.64, ALogP 3.6, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CC1(C)C[C@H](C(=O)Nc2ccc3c(c2)C(=O)OC3)CCN1
InChIKey: STVZDUYMINRIJG-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 288.35, ALogP 2.07, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCN(S(=O)(=O)Cc3ncon3)CC2)c1
InChIKey: LDCIUYLTNAOJMC-QHCPKHFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 542.62, ALogP 2, HBA 9, HBD 3, PSA 169.75, QED 0.35
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2c1OCO2
InChIKey: UHLJTPLSUNOMBS-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 282.3, ALogP 2.27, HBA 4, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): NCc1cccc(NC(=O)c2cc(OCc3ccccc3)ccc2CNC(=O)OCc2ccccc2)c1
InChIKey: XNTRCBLFBYOXSA-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 = 21138 nM (pChEMBL 4.670000076293945)
Descriptors: MW 495.58, ALogP 5.4, HBA 5, HBD 3, PSA 102.68, QED 0.27
Compound (SMILES): O=C(O)c1cc(Cl)ccc1S(=O)(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIKey: XISRBEWWIQNQTJ-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 = 48038 nM (pChEMBL 4.320000171661377)
Descriptors: MW 438.29, ALogP 5.28, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCc1ccc(CN)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: GKWNWWAMCGINCY-VMPREFPWSA-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 = 60398 nM (pChEMBL 4.21999979019165)
Descriptors: MW 530.67, ALogP 3.89, HBA 5, HBD 4, PSA 122.55, QED 0.25
Compound (SMILES): NCc1cccc(NC(=O)c2nc(=O)cc(NC(=O)OCc3ccccc3)[nH]2)c1
InChIKey: PUVILCBDAPCRCZ-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 393.4, ALogP 2.23, HBA 6, HBD 4, PSA 139.2, QED 0.51
Compound (SMILES): O=C(Cn1ccnc(N2CC[C@H](CO)C2)c1=O)N1CCOCC1
InChIKey: AJBMWZWUXLRWFB-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 322.37, ALogP -1.08, HBA 7, HBD 1, PSA 87.9, QED 0.76
Compound (SMILES): O=C(O)CCCc1cc(NC(=O)c2cc(F)cc3[nH]ncc23)cc2c1CNC2
InChIKey: VYCGUEGVXSYOIN-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 382.4, ALogP 2.96, HBA 4, HBD 4, PSA 107.11, QED 0.52
Compound (SMILES): NCc1ccccc1C1CCN(C(=O)[C@H]2CCN3CC[C@H]2C3)CC1
InChIKey: LSTZFLAQJKFCPZ-HKUYNNGSSA-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 327.47, ALogP 2.19, HBA 3, HBD 1, PSA 49.57, QED 0.93
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(CN)cc([C@@H]2C[C@H]2c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: HJNQUONGFBAFPA-ZEQRLZLVSA-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 528.03, ALogP 4.51, HBA 6, HBD 3, PSA 127.59, QED 0.4
Compound (SMILES): CC(C)n1ncc2c(C(=O)Nc3ccc4c(c3)CNC4)cc(Cl)cc21
InChIKey: MWKZCSRFKJCHCS-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 354.84, ALogP 4.13, HBA 4, HBD 2, PSA 58.95, QED 0.74
Compound (SMILES): O=c1c2cccn2cnn1Cc1cnc(Cl)s1
InChIKey: NVDLYHRNQGQDDR-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 266.71, ALogP 1.65, HBA 6, HBD 0, PSA 52.19, QED 0.71
Compound (SMILES): CCc1ncc(CN2CCC(c3nc4ccccc4s3)CC2)[nH]1
InChIKey: NNPBFLJXBBYXLA-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 326.47, ALogP 3.96, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)c2ccncc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: IOZVUBCQCPQYBZ-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 466.54, ALogP 4.23, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): Cc1nnc(SC[C@H]2CCCN2C(=O)Nc2ccc3c(c2)CNC3)s1
InChIKey: GPCJDRGGJDBDQG-OAHLLOKOSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 5767 nM (pChEMBL 5.239999771118164)
Descriptors: MW 375.52, ALogP 3.24, HBA 6, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2nc(O)ccc12
InChIKey: LYEYMMKSADZJLQ-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 = 4979 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.34, ALogP 2.8, HBA 4, HBD 3, PSA 74.25, QED 0.68
Compound (SMILES): NCc1cccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)c1
InChIKey: BBTNHUQVLCYPIN-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 367.84, ALogP 3.51, HBA 5, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1c(Cl)ccc2c1OCO2
InChIKey: DYLBFEQQEAPJBR-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 316.74, ALogP 2.92, HBA 4, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): NCc1cccc(NC(=O)[C@H]2c3ccc(Br)cc3OCCN2C(=O)OCc2ccccc2)c1
InChIKey: RRVOUYCLKPDRQY-HSZRJFAPSA-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 510.39, ALogP 4.62, HBA 5, HBD 2, PSA 93.89, QED 0.52
Compound (SMILES): CN(C)Cc1cc(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)ccc1F
InChIKey: HMRLGUSRYBAPAU-HKBQPEDESA-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 555.65, ALogP 5.75, HBA 5, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): CCn1cc(-c2c[nH]c3ncccc23)nc(N2CC[C@@H](CO)C2)c1=O
InChIKey: VEOBYSIFFXUTQP-GFCCVEGCSA-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 339.4, ALogP 1.63, HBA 6, HBD 2, PSA 87.04, QED 0.75
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2nc(C(F)(F)F)[nH]c12
InChIKey: MCVXKGRMYLXFIV-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 346.31, ALogP 3.44, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C1Cc2c(cccc2C(=O)NC2(c3ccc(O)nc3)CC2)N1
InChIKey: CGZCOENVSLINEU-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 309.33, ALogP 1.7, HBA 4, HBD 3, PSA 91.32, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: NZHMQLBXXXADIW-NVXWUHKLSA-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 409.89, ALogP 4.05, HBA 4, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): NC[C@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: IUOAMKZGPOSVOV-IRYADYCUSA-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 = 85647 nM (pChEMBL 4.070000171661377)
Descriptors: MW 515.65, ALogP 5.11, HBA 5, HBD 3, PSA 102.68, QED 0.33
Compound (SMILES): NCc1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: KVYMDQJGWISKHZ-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 = 51486 nM (pChEMBL 4.289999961853027)
Descriptors: MW 409.87, ALogP 4.8, HBA 4, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): Cc1nnsc1Cn1ccc(Br)n1
InChIKey: JCTVJOBBYXCING-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 259.13, ALogP 1.85, HBA 5, HBD 0, PSA 43.6, QED 0.83
Compound (SMILES): C=C(C)c1cccc([C@@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)c1
InChIKey: KRZJOVIIESDJGN-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 = 30134 nM (pChEMBL 4.519999980926514)
Descriptors: MW 429.52, ALogP 4.78, HBA 4, HBD 3, PSA 93.45, QED 0.48
Compound (SMILES): CNCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: BMJFDULZERCBRE-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 = 80520 nM (pChEMBL 4.090000152587891)
Descriptors: MW 423.9, ALogP 5.06, HBA 4, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): Cc1c(C(=O)Nc2cc(-c3cccnc3)ccn2)c2ccccc2n1C
InChIKey: UMDLBWSOSIZRPM-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 342.4, ALogP 4.2, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1ccc2ccncc2c1
InChIKey: IZENKFKYSUHILN-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 = 13941 nM (pChEMBL 4.860000133514404)
Descriptors: MW 289.34, ALogP 3.09, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCN(C3CCOCC3)CC2)c1
InChIKey: JKBRJGVQNBAEDI-VWLOTQADSA-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 480.61, ALogP 3.27, HBA 6, HBD 3, PSA 105.92, QED 0.54
Compound (SMILES): CO[C@H]1CCCN(C(=O)c2ccnc(NC(=O)c3cc(C4CC4)n(C)c3C)c2)C1
InChIKey: XKSGNVJLHZIOTH-KRWDZBQOSA-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 396.49, ALogP 3.11, HBA 5, HBD 1, PSA 76.46, QED 0.84
Compound (SMILES): N#C[C@H](Nc1ccc(-c2nn[nH]n2)cc1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: QARRNUZXNFKDTH-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 = 12952 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.9, ALogP 4.95, HBA 7, HBD 3, PSA 128.61, QED 0.36
Compound (SMILES): O=C(O)c1cc(Cl)ccc1S(=O)(=O)NC1CCN(S(=O)(=O)c2ccc(I)cc2)CC1
InChIKey: DWPFVNHHRPYFIY-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 = 81726 nM (pChEMBL 4.090000152587891)
Descriptors: MW 584.84, ALogP 2.77, HBA 5, HBD 2, PSA 120.85, QED 0.5
Compound (SMILES): NCc1cccc(NC(=O)c2cccc3c2CCC3)c1
InChIKey: TWZOHDQLRLGUNE-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 266.34, ALogP 2.89, HBA 2, HBD 2, PSA 55.12, QED 0.9
Compound (SMILES): C#C[C@H](Nc1ccc2c(c1)CNC2)c1cccc2c1CCNC2=O
InChIKey: TXYQROGIUIMXSJ-IBGZPJMESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 317.39, ALogP 2.36, HBA 3, HBD 3, PSA 53.16, QED 0.76
Compound (SMILES): CCn1c(=O)c(N2CCC[C@H]2c2nncs2)nc2ccccc21
InChIKey: YBARXTFZXTYKMZ-ZDUSSCGKSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 327.41, ALogP 2.61, HBA 7, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CC(C)CNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: ZYGZLVGHOHVLIF-HXUWFJFHSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.91, ALogP 3.74, HBA 4, HBD 4, PSA 81.84, QED 0.51
Compound (SMILES): CNCc1cc(Cl)cc(C(=O)Nc2cccc(CN)c2)c1
InChIKey: JCTCRKZPBHYAMJ-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 303.79, ALogP 2.77, HBA 3, HBD 3, PSA 67.15, QED 0.8