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Compound Detail

CHEMBL1808675

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CC(CP(=O)(O)O)OCCn1cnc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1808675
Phase Preclinical
Structure Type MOL
InChI Key XHJZUTJRRJKOQX-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

301.2
MW (Da)
-0.01
ALogP
7
HBA
3
HBD
136.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H16N5O4P
MW 301.24
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.45

Activity Summary

EC50 12 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 7.16 7.07 70.0 4
Human betaherpesvirus 5
CHEMBL371
 EC50 6.05 6.04 900.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.89 5.83 1300.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.64 5.64 2300.0 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.05 5.05 9000.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.96 4.96 11000.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 70.0 nM 7.16 Antiviral activity against Varicella-zoster virus strain OKA expressing thymidin... 21745746
Human alphaherpesvirus 3 EC50 = 70.0 nM 7.16 Antiviral activity against thymidine kinase-deficient Varicella-zoster virus YS/... 21745746
Human alphaherpesvirus 3 EC50 = 100.0 nM 7.0 Antiviral activity against Varicella-zoster virus YS expressing thymidine kinase... 21745746
Human alphaherpesvirus 3 EC50 = 110.0 nM 6.96 Antiviral activity against thymidine kinase-deficient Varicella-zoster virus 07/... 21745746
Human betaherpesvirus 5 EC50 = 900.0 nM 6.05 Antiviral activity against Human cytomegalovirus Davis assessed as reduction of ... 21745746
Human betaherpesvirus 5 EC50 = 930.0 nM 6.03 Antiviral activity against Human cytomegalovirus strain AD169 assessed as reduct... 21745746
Human alphaherpesvirus 1 EC50 = 1300.0 nM 5.89 Antiviral activity against Herpes simplex virus 1 strain KOS assessed as reducti... 21745746
Human alphaherpesvirus 1 EC50 = 1700.0 nM 5.77 Antiviral activity against thymidine kinase-deficient acyclovir-resistant Herpes... 21745746
Human alphaherpesvirus 2 EC50 = 2300.0 nM 5.64 Antiviral activity against Herpes simplex virus 2 strain G assessed as reduction... 21745746
Human immunodeficiency virus 2 EC50 = 9000.0 nM 5.05 Antiviral activity against Human immunodeficiency virus type 2 ROD infected in h... 21745746
Human immunodeficiency virus 1 EC50 = 11000.0 nM 4.96 Antiviral activity against Human immunodeficiency virus type1 3B infected in hum... 21745746
Vaccinia virus EC50 = 27000.0 nM 4.57 Antiviral activity against Vaccinia virus Lederle assessed as reduction of virus... 21745746

Literature References

PubMed DOI Target Context # Activities
21745746 10.1016/j.bmc.2011.06.045 Unchecked 10
21745746 10.1016/j.bmc.2011.06.045 Human alphaherpesvirus 3 4
21745746 10.1016/j.bmc.2011.06.045 Human alphaherpesvirus 1 2
21745746 10.1016/j.bmc.2011.06.045 HEL 2
21745746 10.1016/j.bmc.2011.06.045 Human betaherpesvirus 5 2
21745746 10.1016/j.bmc.2011.06.045 Vaccinia virus 1
21745746 10.1016/j.bmc.2011.06.045 L1210 1
21745746 10.1016/j.bmc.2011.06.045 FM3A 1
21745746 10.1016/j.bmc.2011.06.045 CCRF-CEM 1
21745746 10.1016/j.bmc.2011.06.045 Human immunodeficiency virus 1 1
21745746 10.1016/j.bmc.2011.06.045 Human immunodeficiency virus 2 1
21745746 10.1016/j.bmc.2011.06.045 Vesicular stomatitis virus 1
21745746 10.1016/j.bmc.2011.06.045 Coxsackievirus B4 1
21745746 10.1016/j.bmc.2011.06.045 Respiratory syncytial virus 1
21745746 10.1016/j.bmc.2011.06.045 Human respirovirus 3 1
21745746 10.1016/j.bmc.2011.06.045 Mammalian orthoreovirus 1 1
21745746 10.1016/j.bmc.2011.06.045 Sindbis virus 1
21745746 10.1016/j.bmc.2011.06.045 Punta Toro virus 1
21745746 10.1016/j.bmc.2011.06.045 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine