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

CHEMBL4094506

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
CC(C)(NP(=O)(OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094506
Phase Preclinical
Structure Type MOL
InChI Key VXRZFHVCHOBBNK-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

586.5
MW (Da)
2.35
ALogP
12
HBA
4
HBD
192.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N6O8P
MW 586.54
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness 0.04

Activity Summary

EC50 7 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 7.05 6.935 90.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.52 6.52 300.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.48 5.31 3300.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 4.8 4.605 15800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 90.0 nM 7.05 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
Human alphaherpesvirus 1 EC50 = 150.0 nM 6.82 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 28829913
Human alphaherpesvirus 2 EC50 = 300.0 nM 6.52 Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... 28829913
Human alphaherpesvirus 3 EC50 = 3300.0 nM 5.48 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
Human alphaherpesvirus 3 EC50 = 7300.0 nM 5.14 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
Human betaherpesvirus 5 EC50 = 15800.0 nM 4.8 Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... 28829913
Human betaherpesvirus 5 EC50 = 38600.0 nM 4.41 Antiviral activity against human cytomegalovirus AD-169 infected in human HEL ce... 28829913

Literature References

PubMed DOI Target Context # Activities
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 1 2
28829913 10.1021/acs.jmedchem.7b01009 HEL 2
28829913 10.1021/acs.jmedchem.7b01009 Human betaherpesvirus 5 2
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 3 2
28829913 10.1021/acs.jmedchem.7b01009 MT4 1
28829913 10.1021/acs.jmedchem.7b01009 Human immunodeficiency virus 1 1
28829913 10.1021/acs.jmedchem.7b01009 CCRF-CEM 1
28829913 10.1021/acs.jmedchem.7b01009 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine