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

CHEMBL4084278

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(COP(=O)(NC(C)(C)C(=O)OCc1ccccc1)Oc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084278
Phase Preclinical
Structure Type MOL
InChI Key SCXSOCLREADEMD-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

917.9
MW (Da)
6.68
ALogP
16
HBA
4
HBD
246.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H49N7O12P2
MW 917.85
Aromatic Rings 6
Heavy Atoms 64
NP-Likeness -0.10

Activity Summary

EC50 8 meas. best 5.82
IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.82 5.82 1500.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.6 5.6 2500.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.08 4.87 8300.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.0 5.0 10000.0 1
MT4
CHEMBL388
 IC50 4.89 4.89 13000.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.63 4.465 23600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 1500.0 nM 5.82 Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... 28829913
Human alphaherpesvirus 1 EC50 = 1500.0 nM 5.82 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 28829913
Human alphaherpesvirus 2 EC50 = 2500.0 nM 5.6 Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... 28829913
Human alphaherpesvirus 3 EC50 = 8300.0 nM 5.08 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28829913
Human immunodeficiency virus 1 EC50 = 10000.0 nM 5.0 Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... 28829913
MT4 IC50 = 13000.0 nM 4.89 Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... 28829913
Human alphaherpesvirus 3 EC50 = 21700.0 nM 4.66 Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... 28829913
Human betaherpesvirus 5 EC50 = 23600.0 nM 4.63 Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... 28829913
Human betaherpesvirus 5 EC50 = 50000.0 nM 4.3 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