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Compound Detail

CHEMBL1814560

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Nc1ncnc2c1ncn2CCOCP(=O)(O)OCCOCCCCCCCCCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814560
Phase Preclinical
Structure Type MOL
InChI Key KCTWXAUSEXBNDN-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
2.71
ALogP
10
HBA
3
HBD
154.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H36N5O6P
MW 473.51
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.18

Activity Summary

EC50 7 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.74 4.66 18400.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 18400.0 nM 4.74 Antiviral activity against VZV 07/1 infected in HEL cells assessed as protection... 21565516
Human alphaherpesvirus 3 EC50 = 26000.0 nM 4.58 Antiviral activity against VZV OKA infected in HEL cells assessed as protection ... 21565516
Human immunodeficiency virus 2 EC50 = 95000.0 nM 4.02 Antiviral activity against HIV 2 ROD infected in CEM cells assessed as inhibitio... 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