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Compound Detail

CHEMBL1814568

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Cc1oc(=O)oc1COP(=O)(O)COCCn1cnc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814568
Phase Preclinical
Structure Type MOL
InChI Key HBDGILMCILFNNN-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

385.3
MW (Da)
0.64
ALogP
11
HBA
2
HBD
168.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N5O7P
MW 385.27
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.27

Activity Summary

EC50 9 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.72 5.42 1920.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.03 5.03 9300.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.97 4.97 10600.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.29 4.29 51900.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.01 4.01 98600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 1920.0 nM 5.72 Antiviral activity against VZV OKA infected in HEL cells assessed as protection ... 21565516
Human alphaherpesvirus 3 EC50 = 7600.0 nM 5.12 Antiviral activity against VZV 07/1 infected in HEL cells assessed as protection... 21565516
Human immunodeficiency virus 2 EC50 = 9300.0 nM 5.03 Antiviral activity against HIV 2 ROD infected in CEM cells assessed as inhibitio... 21565516
Human immunodeficiency virus 1 EC50 = 10600.0 nM 4.97 Antiviral activity against HIV 1 3B infected in CEM cells assessed as inhibition... 21565516
Human alphaherpesvirus 1 EC50 = 51900.0 nM 4.29 Antiviral activity against Human herpesvirus 1 KOS infected in HEL cells assesse... 21565516
Human alphaherpesvirus 1 EC50 = 51900.0 nM 4.29 Antiviral activity against acyclovir-resistant Human herpesvirus 1 KOS infected ... 21565516
Human alphaherpesvirus 2 EC50 = 98600.0 nM 4.01 Antiviral activity against Human herpesvirus 2 G infected in HEL cells assessed ... 21565516

Literature References

PubMed DOI Target Context # Activities
21565516 10.1016/j.bmc.2011.04.016 Human alphaherpesvirus 1 2
21565516 10.1016/j.bmc.2011.04.016 Human alphaherpesvirus 3 2
21565516 10.1016/j.bmc.2011.04.016 Human betaherpesvirus 5 2
21565516 10.1016/j.bmc.2011.04.016 Influenza A virus 2
21565516 10.1016/j.bmc.2011.04.016 HEL 2
21565516 10.1016/j.bmc.2011.04.016 Vesicular stomatitis virus 2
21565516 10.1016/j.bmc.2011.04.016 Coxsackievirus B4 2
21565516 10.1016/j.bmc.2011.04.016 CCRF-CEM 1
21565516 10.1016/j.bmc.2011.04.016 Influenza B virus 1
21565516 10.1016/j.bmc.2011.04.016 Feline coronavirus 1
21565516 10.1016/j.bmc.2011.04.016 Punta Toro virus 1
21565516 10.1016/j.bmc.2011.04.016 Sindbis virus 1
21565516 10.1016/j.bmc.2011.04.016 Mammalian orthoreovirus 1 1
21565516 10.1016/j.bmc.2011.04.016 Human respirovirus 3 1
21565516 10.1016/j.bmc.2011.04.016 Respiratory syncytial virus 1
21565516 10.1016/j.bmc.2011.04.016 Human immunodeficiency virus 2 1
21565516 10.1016/j.bmc.2011.04.016 Human immunodeficiency virus 1 1
21565516 10.1016/j.bmc.2011.04.016 ADMET 1
21565516 10.1016/j.bmc.2011.04.016 Vaccinia virus 1
21565516 10.1016/j.bmc.2011.04.016 Felid alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine