lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(N2CCCC2)c1
InChIKey: CZVQHIVDDXLNCC-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 341.84, ALogP 3.8, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CCCN(C)CC(=O)N1CCC([C@@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)CC1
InChIKey: OQVDBZVFRMTSBH-AREMUKBSSA-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 509.65, ALogP 2.96, HBA 6, HBD 3, PSA 117, QED 0.43
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)c(Br)c1
InChIKey: QFBCBOBKDOEMQW-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 Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 59809 nM (pChEMBL 4.21999979019165)
Descriptors: MW 484.35, ALogP 5.47, HBA 4, HBD 2, PSA 84.86, QED 0.42
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCOCC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: OVKAMOGUHWHSGI-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.41, ALogP 3.36, HBA 4, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): O=C1Cc2c(cccc2C(=O)NCC2(F)CC3(CCOCC3)C2)N1
InChIKey: BNKUSSWPGAVMCD-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 332.38, ALogP 2.21, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: VBBRJGWINBXBBU-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 438.87, ALogP 4.97, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)nc1)Oc1ccccc1
InChIKey: GNBNURCPHKLXIF-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 > 59820 nM (pChEMBL 4.2230000495910645)
Descriptors: MW 232.21, ALogP 2.83, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): Cc1c(C(=O)Nc2cc(-c3ccccc3)ccn2)cc(C2CC2)n1C
InChIKey: NWQCGSXBITVNLN-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 331.42, ALogP 4.53, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): N[C@H]1Cc2ccc(NC(=O)c3cccc4c3CC(=O)N4)cc2C1
InChIKey: VFBCUFLGVLAXBZ-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 = 20549 nM (pChEMBL 4.690000057220459)
Descriptors: MW 307.35, ALogP 1.86, HBA 3, HBD 3, PSA 84.22, QED 0.79
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)c1)OCc1ccccc1
InChIKey: BGHZLSWKZSSRDW-FCHUYYIVSA-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 = 19463 nM (pChEMBL 4.710000038146973)
Descriptors: MW 464.91, ALogP 5.53, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): Cc1csc(N2CCN(Cc3c[nH]c4ccccc34)CC2)n1
InChIKey: KKHPRUZCFIXUMD-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 312.44, ALogP 3.26, HBA 4, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCNC(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIKey: YXEHIKGYGKWKHY-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 242.66, ALogP 2.18, HBA 2, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): NCc1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCOCC2)c1
InChIKey: BPTYAAQXOXVKKO-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 380.37, ALogP 2.65, HBA 5, HBD 2, PSA 80.48, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: JMEPCSJQRAKSGL-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 295.34, ALogP 2.5, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): CC(C)n1nncc1-c1cc(F)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: MRVOUQLURQYHSS-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 = 1873 nM (pChEMBL 5.730000019073486)
Descriptors: MW 365.41, ALogP 3.52, HBA 5, HBD 2, PSA 71.84, QED 0.74
Compound (SMILES): C[C@@H](N)c1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: VSCHVKIRTMIBHB-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 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 423.9, ALogP 5.36, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): NCc1cccc(NC(=O)[C@@H]2CCCCN2)c1
InChIKey: WLYBAARZFQXJOG-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 233.31, ALogP 1.23, HBA 3, HBD 3, PSA 67.15, QED 0.74
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)N2CC[C@H](C(=O)O)C2)c1)OCc1ccccc1
InChIKey: NIDHMYBDPRNDKL-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 402.83, ALogP 3.64, HBA 4, HBD 2, PSA 95.94, QED 0.8
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(-c3cccc(F)c3)cc2)c1
InChIKey: QSEYFTHSMZYLPS-MHZLTWQESA-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 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 483.54, ALogP 5.56, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): C[C@H]1C[C@@H](C(=O)Nc2cccc(CN)c2)CCO1
InChIKey: NCULKLIBIBXOCG-JQWIXIFHSA-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 248.33, ALogP 1.9, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): CCc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)nn1-c1ccccc1
InChIKey: XQENDOXXSHTNEN-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 359.39, ALogP 2.87, HBA 6, HBD 2, PSA 101.38, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc(-n3nn[nH]c3=O)c2)c1)OCc1ccccc1
InChIKey: MNKBOBZEHCEHJC-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 = 11015 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.87, ALogP 3.61, HBA 7, HBD 3, PSA 131, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: NHTUQEDNJHPCAB-CWAHSWPCSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to biotinylated streptavidin-coated biosensor immobilized recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1870.29
Compound (SMILES): Cc1ccc(C(=O)n2c(C)nc3ccccc32)cc1F
InChIKey: HFAJFLUFWKCXAE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated 1 hr in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 268.29, ALogP 3.48, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc3cc[nH]c3c2)cc1
InChIKey: OKTJLBYZTOJQFR-FYWRMAATSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 519.69, ALogP 6.25, HBA 3, HBD 4, PSA 75.95, QED 0.09
Compound (SMILES): Cc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: VKUBXLNVYQUCFV-QZFRTWIZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of progesterone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.61, ALogP 6.21, HBA 4, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cn3)C2=O)cc1
InChIKey: VQOULAYTSCHUII-OAQYLSRUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 547.56, ALogP 4.46, HBA 5, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@H](O)C1
InChIKey: NXNCRZFTWGFCTD-NRFANRHFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate assessed as decrease in Ca2+ influx incubated for 140 mins by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): Cl.NOC(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NBFTXDAYDOZYAV-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Inhibition of recombinant hexa-His tagged human SR extracted from Escherichia coli BL21 CodonPlusR (DE3)-RIL cells preincubated with compound followed by L-serine addition and measured after 10 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 257.29, ALogP 2.24, HBA 3, HBD 2, PSA 72.55, QED 0.81
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C(F)(F)F)C1
InChIKey: NMXROAWJOHGGEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate assessed as decrease in Ca2+ influx incubated for 140 mins by FLIPR assay
Measurement: IC50 = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.51, ALogP 3.87, HBA 6, HBD 1, PSA 71.47, QED 0.56
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](F)C1
InChIKey: MHMJMMVEKXJVCO-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate assessed as decrease in Ca2+ influx incubated for 140 mins by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.53, ALogP 4.3, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: YEWZMNNOZHLTLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 618.74, ALogP 6.04, HBA 9, HBD 2, PSA 129.47, QED 0.2
Compound (SMILES): O=C(Nc1ccc2c(c1)CN[C@H]2C(=O)O)c1cc(F)cc2[nH]ncc12
InChIKey: YDNMUJHEOJZTIM-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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.36wgqn273gk5/v1
Measurement: IC50 = 3283 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.31, ALogP 2.18, HBA 4, HBD 4, PSA 107.11, QED 0.58
Compound (SMILES): CN(C)CCNC(=O)[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: GYYCZZHNYZEHLN-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 = 97322 nM (pChEMBL 4.010000228881836)
Descriptors: MW 549.04, ALogP 4.1, HBA 8, HBD 4, PSA 137.16, QED 0.22
Compound (SMILES): NCc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: FYEAMPQBDSMTRU-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 9957 nM (pChEMBL 5)
Descriptors: MW 301.78, ALogP 2.65, HBA 3, HBD 3, PSA 67.15, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(C3(n4ccnn4)CC3)nc12
InChIKey: JKKHBUVIPRSXRP-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 419.88, ALogP 3.2, HBA 6, HBD 3, PSA 100.52, QED 0.47
Compound (SMILES): CCc1ccc([C@@H](CC(=O)Nc2cccc(CN)c2)NC(=O)OCc2ccccc2)cc1Br
InChIKey: XECXQFJPWIXSAY-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 = 22308 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.43, ALogP 5.47, HBA 4, HBD 3, PSA 93.45, QED 0.36
Compound (SMILES): CCc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)sc1-c1ccc(Cl)cc1
InChIKey: GTLKUZJXLRRDRT-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 = 16736 nM (pChEMBL 4.78000020980835)
Descriptors: MW 409.9, ALogP 5.06, HBA 5, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2nn(-c3ccccc3)nc12
InChIKey: FUGJDAOFEMCRQU-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 389.85, ALogP 3.93, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(c2c[nH]c3ncccc23)CC1
InChIKey: LHXXWGKRVSDQIF-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 344.46, ALogP 4.73, HBA 2, HBD 2, PSA 47.71, QED 0.56
Compound (SMILES): N[C@H]1CCc2cc(NC(=O)c3cc(Cl)cc(NC(=O)OCc4ccccc4)c3)ccc21
InChIKey: NTFZTWDXWAZLQZ-QFIPXVFZSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 45113 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.91, ALogP 5.29, HBA 4, HBD 3, PSA 93.45, QED 0.51
Compound (SMILES): N#Cc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(Cl)cc3[nH]2)c1
InChIKey: NJRNRNMLDWPYOT-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 = 1761 nM (pChEMBL 5.75)
Descriptors: MW 413.87, ALogP 4.61, HBA 4, HBD 3, PSA 93.6, QED 0.46
Compound (SMILES): O=C(N[C@H]1[C@H]2CCCCC[C@H]2[C@H]1C(=O)Nc1cccc(-n2nn[nH]c2=O)c1)OCc1ccccc1
InChIKey: OTLJODWNASBLJJ-MBDNFAEBSA-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 = 62952 nM (pChEMBL 4.199999809265137)
Descriptors: MW 476.54, ALogP 3.02, HBA 7, HBD 3, PSA 131, QED 0.5
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)CN(C)C3=O)cc(C2CC2)n1C
InChIKey: BMVFQRLEEIODHK-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 323.4, ALogP 3.05, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2cn[nH]c12
InChIKey: NUNDPDNYDUMFHN-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 9752 nM (pChEMBL 5.010000228881836)
Descriptors: MW 278.31, ALogP 2.42, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cc2c(cc1Br)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: URHZIJMZNQZWBO-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 1 (strain Nauru/West Pac/1974) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 375.2, ALogP 3.32, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): CCc1cc(Br)cc2c(Cc3ccc(-c4nnn[nH]4)cc3)c[nH]c12
InChIKey: HLMQVVUVDXYPTN-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 = 26399 nM (pChEMBL 4.579999923706055)
Descriptors: MW 382.26, ALogP 4.26, HBA 3, HBD 2, PSA 70.25, QED 0.55
Compound (SMILES): Cn1c(=O)[nH]c2cc(C(=O)Nc3ccc4c(c3)CNC4)cc(Br)c21
InChIKey: AISYTQJVBCNXRV-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 = 52907 nM (pChEMBL 4.28000020980835)
Descriptors: MW 387.24, ALogP 2.48, HBA 4, HBD 3, PSA 78.92, QED 0.63
Compound (SMILES): Cn1nc(CNc2cc([C@H]3CCOC3)ccn2)cc1C1CC1
InChIKey: CINMRPQMPVOTCZ-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 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 298.39, ALogP 2.81, HBA 5, HBD 1, PSA 51.97, QED 0.92
Compound (SMILES): O=C(Nc1ccc2c(c1)CN[C@H]2CO)c1cc(F)cc2[nH]ncc12
InChIKey: BCRLUGRUFLOZNR-INIZCTEOSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 4528 nM (pChEMBL 5.340000152587891)
Descriptors: MW 326.33, ALogP 2.09, HBA 4, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): C=C[C@H]1NCc2cc(NC(=O)c3cc(F)cc4[nH]ncc34)ccc21
InChIKey: SMAVUCZQFXJLMA-MRXNPFEDSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 3066 nM (pChEMBL 5.510000228881836)
Descriptors: MW 322.34, ALogP 3.28, HBA 3, HBD 3, PSA 69.81, QED 0.65
Compound (SMILES): C#Cc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: XYJQAPUMTYRKKG-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 58577 nM (pChEMBL 4.230000019073486)
Descriptors: MW 296.76, ALogP 3.18, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc(-c2cnc(C3CC3)s2)c1
InChIKey: IQHOPTPPAQVKSP-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.46, ALogP 4.68, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): N#C[C@H](Nc1cc(Cl)cc(NC(=O)OCc2ccccc2)c1)c1ccc(-c2nn[nH]n2)cc1
InChIKey: FBQONXIETNSZPJ-NRFANRHFSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 16787 nM (pChEMBL 4.78000020980835)
Descriptors: MW 459.9, ALogP 4.95, HBA 7, HBD 3, PSA 128.61, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2ccccc12
InChIKey: JTRUDJFBADDJKG-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 14678 nM (pChEMBL 4.829999923706055)
Descriptors: MW 322.8, ALogP 4.35, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCCn1ncc2c(C(=O)Nc3ccc4c(c3)CNC4)cc(Cl)cc21
InChIKey: PQKCQYLLSPQDHP-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 12487 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.84, ALogP 3.96, HBA 4, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCS(=O)(=O)CC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: ZGALDORAQRGJNC-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 = 46574 nM (pChEMBL 4.329999923706055)
Descriptors: MW 426.47, ALogP 2.76, HBA 5, HBD 3, PSA 103.95, QED 0.6