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Compound Detail

CHEMBL4538215

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O=C(CCOCC(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538215
Phase Preclinical
Structure Type MOL
InChI Key VDPHZYDGIWGETB-UHFFFAOYSA-N
6
Targets
24
Activities
3
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

1825.7
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C93H84N8O32
MW 1825.72

Activity Summary

EC50 22 meas. best 8.85
IC50 1 meas. best 6.68
Kd 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 EC50 8.85 7.7577 1.4 13
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.7 7.138 20.0 5
Human immunodeficiency virus 2
CHEMBL380
 EC50 7.7 7.7 20.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 6.68 6.68 210.9 1
Enterovirus
CHEMBL613749
 EC50 6.05 5.81 900.0 3
Unchecked
CHEMBL612545
 Kd 5.28 5.28 5310.0 1

Pharmacokinetic Data

Parameter Value Units Species
ka 1.2 10^3/M/s Human immunodeficiency virus 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 EC50 = 1.4 nM 8.85 Antiviral activity against Enterovirus A71 TW/1956/05 infected in human RD cells... 34229438
Enterovirus A71 EC50 = 1.4 nM 8.85 Antiviral activity against Enterovirus A71 genotype C4 TW/1956/05 infected in hu... 31809045
Enterovirus A71 EC50 = 2.6 nM 8.59 Antiviral activity against Enterovirus A71 genotype C2 H08300 461812 infected in... 31809045
Enterovirus A71 EC50 = 2.6 nM 8.59 Antiviral activity against Enterovirus A71 H08300461-812 infected in human RD ce... 34229438
Enterovirus A71 EC50 = 5.9 nM 8.23 Antiviral activity against Enterovirus A71 genotype B5 TW/70902/08 infected in h... 31809045
Enterovirus A71 EC50 = 5.9 nM 8.23 Antiviral activity against Enterovirus A71 TW/70902/08 infected in human RD cell... 34229438
Enterovirus A71 EC50 = 19.0 nM 7.72 Antiviral activity against Enterovirus A71 genotype B2 11316 infected in human R... 31809045
Enterovirus A71 EC50 = 19.0 nM 7.72 Antiviral activity against Enterovirus A71 11316 infected in human RD cells asse... 34229438
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV-2 ROD infected in human MT4 cells assessed as red... 31809045
Human immunodeficiency virus 2 EC50 = 20.0 nM 7.7 Anti-HIV activity against HIV-2 ROD infected in human MT4 cells assessed as redu... 34229438
Enterovirus A71 EC50 = 40.0 nM 7.4 Antiviral activity against Enterovirus A 71 BrCr infected in human RD cells asse... 31809045
Enterovirus A71 EC50 = 40.0 nM 7.4 Antiviral activity against Enterovirus A71 BrCr infected in human RD cells asses... 34229438
Human immunodeficiency virus 1 EC50 = 70.0 nM 7.16 Antiviral activity against HIV1 NL4.3 infected in human MT4 cells assessed as re... 31809045
Human immunodeficiency virus 1 EC50 = 70.0 nM 7.16 Anti-HIV activity against HIV-1 NL4.3 infected in human MT4 cells assessed as re... 34229438
Human immunodeficiency virus 1 EC50 = 76.0 nM 7.12 Anti-HIV activity against HIV-1 NL4.3 infected in PHA-stimulated human PBMC expr... 34229438
Enterovirus A71 EC50 = 200.0 nM 6.7 Antiviral activity against Enterovirus A 71 BrCr harboring VP1 P246S mutant infe... 31809045
Envelope glycoprotein gp160 IC50 = 210.9 nM 6.68 Inhibition of biotinylated-heparin binding to recombinant HIV1 3B gp120 by SPR a... 31809045
Human immunodeficiency virus 1 EC50 = 280.0 nM 6.55 Anti-HIV activity against HIV-1 Ba-L infected in PHA-stimulated PBMC expressing ... 34229438
Enterovirus A71 EC50 = 300.0 nM 6.52 Antiviral activity against Enterovirus A 71 BrCr harboring VP1 S184T/P246S mutan... 31809045
Enterovirus A71 EC50 = 900.0 nM 6.05 Antiviral activity against Enterovirus A 71 BrCr harboring VP1 S184T mutant infe... 31809045

Literature References

PubMed DOI Target Context # Activities
31809045 10.1021/acs.jmedchem.9b01737 Enterovirus A71 17
34229438 10.1021/acs.jmedchem.1c00315 Unchecked 11
31809045 10.1021/acs.jmedchem.9b01737 Unchecked 6
31809045 10.1021/acs.jmedchem.9b01737 Human immunodeficiency virus 1 5
34229438 10.1021/acs.jmedchem.1c00315 Enterovirus A71 5
31809045 10.1021/acs.jmedchem.9b01737 Envelope glycoprotein gp160 3
31809045 10.1021/acs.jmedchem.9b01737 RD 3
34229438 10.1021/acs.jmedchem.1c00315 Enterovirus 3
34229438 10.1021/acs.jmedchem.1c00315 Human immunodeficiency virus 1 3
31809045 10.1021/acs.jmedchem.9b01737 MT4 1
34229438 10.1021/acs.jmedchem.1c00315 RD 1
34229438 10.1021/acs.jmedchem.1c00315 ADMET 1
34229438 10.1021/acs.jmedchem.1c00315 Human immunodeficiency virus 2 1
34229438 10.1021/acs.jmedchem.1c00315 MT4 1

Data from ChEMBL 36 via Core Engine