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

CHEMBL2386205

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)(C)C(=O)OCOP(=S)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386205
Phase Preclinical
Structure Type MOL
InChI Key AMPWMWDTEOZCEN-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
2.82
ALogP
13
HBA
1
HBD
149.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N5O7PS
MW 517.55
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.36

Activity Summary

EC50 5 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 5.84 5.84 1450.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.41 5.41 3900.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.41 5.41 3900.0 2
Vaccinia virus
CHEMBL613493
 EC50 4.54 4.54 29000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 48.0 hr Homo sapiens
T1/2 48.0 hr Homo sapiens
T1/2 48.0 hr -
T1/2 72.0 hr -
T1/2 48.0 hr -
T1/2 72.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 1450.0 nM 5.84 Antiviral activity against wild type HBV transfected in human HuH7 cells assesse... 23603046
Human alphaherpesvirus 2 EC50 = 3900.0 nM 5.41 Antiviral activity against Human simplex virus 2 G infected in human HEL cells a... 23603046
Human alphaherpesvirus 1 EC50 = 3900.0 nM 5.41 Antiviral activity against thymidine kinase-deficient Human simplex virus 1 KOS ... 23603046
Human alphaherpesvirus 1 EC50 = 3900.0 nM 5.41 Antiviral activity against Human simplex virus 1 KOS infected in human HEL cells... 23603046
Vaccinia virus EC50 = 29000.0 nM 4.54 Antiviral activity against Vaccinia virus infected in human HEL cells assessed a... 23603046

Literature References

PubMed DOI Target Context # Activities
23603046 10.1016/j.ejmech.2013.02.039 No relevant target 3
23603046 10.1016/j.ejmech.2013.02.039 ADMET 2
23603046 10.1016/j.ejmech.2013.02.039 Huh-7 2
23603046 10.1016/j.ejmech.2013.02.039 CCRF-CEM 2
23603046 10.1016/j.ejmech.2013.02.039 Human alphaherpesvirus 1 2
23603046 10.1016/j.ejmech.2013.02.039 HEL 1
23603046 10.1016/j.ejmech.2013.02.039 Vaccinia virus 1
23603046 10.1016/j.ejmech.2013.02.039 Human alphaherpesvirus 2 1
23603046 10.1016/j.ejmech.2013.02.039 Hepatitis B virus 1
23603046 10.1016/j.ejmech.2013.02.039 Human immunodeficiency virus 2 1
23603046 10.1016/j.ejmech.2013.02.039 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine