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Compound Detail

CHEMBL5179843

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O=C(CCC(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)NC(=O)CCCCCCNC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179843
Phase Preclinical
Structure Type MOL
InChI Key IKQQXVKOFIXGKJ-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

1632.6
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C83H77N9O27
MW 1632.57

Activity Summary

EC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 EC50 8.7 7.342 2.0 10
Human immunodeficiency virus 2
CHEMBL380
 EC50 7.3 7.3 50.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.96 5.96 1090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 EC50 = 2.0 nM 8.7 Antiviral activity against EV-A71 genotype B5 TW/70902/08 infected in RD cells a... 35512567
Enterovirus A71 EC50 = 6.0 nM 8.22 Antiviral activity against EV-A71 genotype C4 TW/1956/05 infected in RD cells as... 35512567
Enterovirus A71 EC50 = 40.0 nM 7.4 Antiviral activity against Enterovirus A71 BrCr infected in RD cells assessed as... 35512567
Enterovirus A71 EC50 = 42.0 nM 7.38 Antiviral activity against EV-A71 genotype A BrCr infected in RD cells assessed ... 35512567
Human immunodeficiency virus 2 EC50 = 50.0 nM 7.3 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot... 35512567
Enterovirus A71 EC50 = 50.0 nM 7.3 Antiviral activity against EV-A71 infected in RD cells assessed as protection ag... 35512567
Enterovirus A71 EC50 = 60.0 nM 7.22 Antiviral activity against Enterovirus A71 BrCr harboring VP1_P246S mutant infec... 35512567
Enterovirus A71 EC50 = 75.0 nM 7.12 Antiviral activity against EV-A71 genotype B2 11316 infected in RD cells assesse... 35512567
Enterovirus A71 EC50 = 91.0 nM 7.04 Antiviral activity against EV-A71 genotype C2 H08300 461#812 infected in RD cell... 35512567
Enterovirus A71 EC50 = 300.0 nM 6.52 Antiviral activity against Enterovirus A71 BrCr harboring VP1_S184T mutant infec... 35512567
Enterovirus A71 EC50 = 300.0 nM 6.52 Antiviral activity against Enterovirus A71 BrCr harboring VP1_S184T_P246S mutant... 35512567
Human immunodeficiency virus 1 EC50 = 1090.0 nM 5.96 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as pr... 35512567

Literature References

PubMed DOI Target Context # Activities
35512567 10.1016/j.ejmech.2022.114414 Enterovirus A71 10
35512567 10.1016/j.ejmech.2022.114414 ADMET 2
35512567 10.1016/j.ejmech.2022.114414 MT4 1
35512567 10.1016/j.ejmech.2022.114414 Human immunodeficiency virus 1 1
35512567 10.1016/j.ejmech.2022.114414 Human immunodeficiency virus 2 1
35512567 10.1016/j.ejmech.2022.114414 RD 1
35512567 10.1016/j.ejmech.2022.114414 Coxsackievirus B3 1
35512567 10.1016/j.ejmech.2022.114414 enterovirus D68 1
35512567 10.1016/j.ejmech.2022.114414 rhinovirus A2 1
35512567 10.1016/j.ejmech.2022.114414 rhinovirus B14 1

Data from ChEMBL 36 via Core Engine