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Compound Detail

CHEMBL4468418

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O=C(CCC(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)CCOCC(COCCC(=O)NC(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468418
Phase Preclinical
Structure Type MOL
InChI Key AAGKSFKIDRVTPT-XIFAEPIKSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

3575.9
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C189H208N28O44
MW 3575.89

Activity Summary

EC50 14 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 EC50 9.7 7.4344 0.2 9
Enterovirus
CHEMBL613749
 EC50 5.7 5.36 2000.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.64 5.41 2300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 EC50 = 0.2 nM 9.7 Antiviral activity against Enterovirus A71 genotype B5 TW/70902/08 infected in h... 31809045
Enterovirus A71 EC50 = 0.2 nM 9.7 Antiviral activity against Enterovirus A71 genotype C4 TW/1956/05 infected in hu... 31809045
Enterovirus A71 EC50 = 0.4 nM 9.4 Antiviral activity against Enterovirus A71 genotype B2 11316 infected in human R... 31809045
Enterovirus A71 EC50 = 1.1 nM 8.96 Antiviral activity against Enterovirus A71 genotype C2 H08300 461812 infected in... 31809045
Enterovirus A71 EC50 = 280.0 nM 6.55 Antiviral activity against Enterovirus A 71 BrCr infected in human RD cells asse... 31809045
Enterovirus A71 EC50 = 300.0 nM 6.52 Antiviral activity against Enterovirus A71 BrCr infected in human RD cells asses... 34229438
Enterovirus A71 EC50 = 1990.0 nM 5.7 Antiviral activity against Enterovirus A 71 BrCr harboring VP1 S184T mutant infe... 31809045
Enterovirus EC50 = 2000.0 nM 5.7 Antiviral activity against Enterovirus A71 harbouring VP1 S184T mutant infected ... 34229438
Human immunodeficiency virus 1 EC50 = 2300.0 nM 5.64 Antiviral activity against HIV1 NL4.3 infected in human MT4 cells assessed as re... 31809045
Enterovirus A71 EC50 = 4710.0 nM 5.33 Antiviral activity against Enterovirus A 71 BrCr harboring VP1 P246S mutant infe... 31809045
Enterovirus EC50 = 4700.0 nM 5.33 Antiviral activity against Enterovirus A71 harbouring VP1 P246S mutant infected ... 34229438
Human immunodeficiency virus 1 EC50 = 6600.0 nM 5.18 Antiviral activity against HIV-2 ROD infected in human MT4 cells assessed as red... 31809045
Enterovirus A71 EC50 = 8930.0 nM 5.05 Antiviral activity against Enterovirus A 71 BrCr harboring VP1 S184T/P246S mutan... 31809045
Enterovirus EC50 = 8900.0 nM 5.05 Antiviral activity against Enterovirus A71 harbouring VP1 S184T/P246S double mut... 34229438

Literature References

PubMed DOI Target Context # Activities
31809045 10.1021/acs.jmedchem.9b01737 Enterovirus A71 17
31809045 10.1021/acs.jmedchem.9b01737 Unchecked 3
31809045 10.1021/acs.jmedchem.9b01737 RD 3
34229438 10.1021/acs.jmedchem.1c00315 Unchecked 3
34229438 10.1021/acs.jmedchem.1c00315 Enterovirus 3
31809045 10.1021/acs.jmedchem.9b01737 Human immunodeficiency virus 1 2
31809045 10.1021/acs.jmedchem.9b01737 MT4 1
34229438 10.1021/acs.jmedchem.1c00315 Enterovirus A71 1
34229438 10.1021/acs.jmedchem.1c00315 RD 1
34229438 10.1021/acs.jmedchem.1c00315 ADMET 1

Data from ChEMBL 36 via Core Engine