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Compound Detail

CHEMBL1257162

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CC(C)(C)C(=O)OCO[P@]1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257162
Phase Preclinical
Structure Type MOL
InChI Key LRIBFHGFSAHKIC-HKTWGTONSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
1.12
ALogP
12
HBA
2
HBD
166.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H23N6O6P
MW 414.36
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.20

Activity Summary

EC50 9 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 6.8 5.65 160.0 4
Vaccinia virus
CHEMBL613493
 EC50 6.43 6.43 370.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.75 5.75 1780.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.74 5.61 1830.0 2
Human betaherpesvirus 6
CHEMBL613496
 EC50 4.84 4.84 14600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 160.0 nM 6.8 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Vaccinia virus EC50 = 370.0 nM 6.43 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human betaherpesvirus 5 EC50 = 720.0 nM 6.14 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Human alphaherpesvirus 2 EC50 = 1780.0 nM 5.75 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human alphaherpesvirus 1 EC50 = 1830.0 nM 5.74 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human alphaherpesvirus 1 EC50 = 3330.0 nM 5.48 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 14000.0 nM 4.85 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 20809641
Human betaherpesvirus 6 EC50 = 14600.0 nM 4.84 Antiviral activity against Human herpesvirus 6 infected in HEL assessed as reduc... 20809641
Human betaherpesvirus 5 EC50 = 15500.0 nM 4.81 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641

Literature References

PubMed DOI Target Context # Activities
20809641 10.1021/jm901828c Human betaherpesvirus 5 4
20809641 10.1021/jm901828c Human alphaherpesvirus 1 2
20809641 10.1021/jm901828c HEL 2
20809641 10.1021/jm901828c Human alphaherpesvirus 2 1
20809641 10.1021/jm901828c ADMET 1
20809641 10.1021/jm901828c Human betaherpesvirus 6 1
20809641 10.1021/jm901828c Vaccinia virus 1

Data from ChEMBL 36 via Core Engine