Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4451994

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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)[N+](=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 CHEMBL4451994
Phase Preclinical
Structure Type MOL
InChI Key CERDSZSMSVOXDO-UHFFFAOYSA-N
4
Targets
29
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

1328.2
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C67H57N7O23
MW 1328.22

Activity Summary

EC50 28 meas. best 7.42
IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 EC50 7.42 6.6095 38.0 22
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.57 6.465 270.0 4
Human immunodeficiency virus 2
CHEMBL380
 EC50 6.22 6.21 600.0 2
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 6.01 6.01 981.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 EC50 = 38.0 nM 7.42 Antiviral activity against Enterovirus A71 TW/1956/05 infected in human RD cells... 34229438
Enterovirus A71 EC50 = 38.0 nM 7.42 Antiviral activity against EV-A71 genotype C4 TW/1956/05 infected in RD cells as... 35512567
Enterovirus A71 EC50 = 38.0 nM 7.42 Antiviral activity against Enterovirus A71 genotype C4 TW/1956/05 infected in hu... 31809045
Enterovirus A71 EC50 = 57.0 nM 7.24 Antiviral activity against Enterovirus A71 genotype C2 H08300 461812 infected in... 31809045
Enterovirus A71 EC50 = 57.0 nM 7.24 Antiviral activity against Enterovirus A71 H08300461-812 infected in human RD ce... 34229438
Enterovirus A71 EC50 = 57.0 nM 7.24 Antiviral activity against EV-A71 genotype C2 H08300 461#812 infected in RD cell... 35512567
Enterovirus A71 EC50 = 81.0 nM 7.09 Antiviral activity against Enterovirus A71 genotype B5 TW/70902/08 infected in h... 31809045
Enterovirus A71 EC50 = 81.0 nM 7.09 Antiviral activity against Enterovirus A71 TW/70902/08 infected in human RD cell... 34229438
Enterovirus A71 EC50 = 81.0 nM 7.09 Antiviral activity against EV-A71 genotype B5 TW/70902/08 infected in RD cells a... 35512567
Enterovirus A71 EC50 = 179.0 nM 6.75 Antiviral activity against Enterovirus A71 genotype B2 11316 infected in human R... 31809045
Enterovirus A71 EC50 = 179.0 nM 6.75 Antiviral activity against Enterovirus A71 11316 infected in human RD cells asse... 34229438
Enterovirus A71 EC50 = 179.0 nM 6.75 Antiviral activity against EV-A71 genotype B2 11316 infected in RD cells assesse... 35512567
Human immunodeficiency virus 1 EC50 = 270.0 nM 6.57 Antiviral activity against HIV1 NL4.3 infected in human MT4 cells assessed as re... 31809045
Human immunodeficiency virus 1 EC50 = 270.0 nM 6.57 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as pr... 35512567
Enterovirus A71 EC50 = 300.0 nM 6.52 Antiviral activity against Enterovirus A71 BrCr infected in human RD cells asses... 34229438
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Anti-HIV activity against HIV-1 NL4.3 infected in human MT4 cells assessed as re... 34229438
Enterovirus A71 EC50 = 350.0 nM 6.46 Antiviral activity against Enterovirus A 71 BrCr infected in human RD cells asse... 31809045
Enterovirus A71 EC50 = 350.0 nM 6.46 Antiviral activity against EV-A71 infected in RD cells assessed as protection ag... 35512567
Enterovirus A71 EC50 = 353.0 nM 6.45 Antiviral activity against EV-A71 genotype A BrCr infected in RD cells assessed ... 35512567
Human immunodeficiency virus 2 EC50 = 600.0 nM 6.22 Anti-HIV activity against HIV-2 ROD infected in human MT4 cells assessed as redu... 34229438

Literature References

PubMed DOI Target Context # Activities
31809045 10.1021/acs.jmedchem.9b01737 Enterovirus A71 20
35512567 10.1016/j.ejmech.2022.114414 Enterovirus A71 9
31809045 10.1021/acs.jmedchem.9b01737 Unchecked 6
34229438 10.1021/acs.jmedchem.1c00315 Enterovirus A71 5
31809045 10.1021/acs.jmedchem.9b01737 Human immunodeficiency virus 1 4
31809045 10.1021/acs.jmedchem.9b01737 Envelope glycoprotein gp160 3
31809045 10.1021/acs.jmedchem.9b01737 RD 3
35512567 10.1016/j.ejmech.2022.114414 ADMET 2
34229438 10.1021/acs.jmedchem.1c00315 Human immunodeficiency virus 1 1
35512567 10.1016/j.ejmech.2022.114414 RD 1
35512567 10.1016/j.ejmech.2022.114414 Human immunodeficiency virus 2 1
35512567 10.1016/j.ejmech.2022.114414 Human immunodeficiency virus 1 1
35512567 10.1016/j.ejmech.2022.114414 MT4 1
34229438 10.1021/acs.jmedchem.1c00315 MT4 1
34229438 10.1021/acs.jmedchem.1c00315 Human immunodeficiency virus 2 1
34229438 10.1021/acs.jmedchem.1c00315 ADMET 1
34229438 10.1021/acs.jmedchem.1c00315 RD 1
31809045 10.1021/acs.jmedchem.9b01737 MT4 1

Data from ChEMBL 36 via Core Engine