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Compound Detail

CHEMBL1258440

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CCCCCCCCCCCCCCCCOCCOP(=O)([O-])CO[C@H](CO)Cn1cnc2c(C)nc(N)nc21.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258440
Phase Preclinical
Structure Type MOL
InChI Key XQKXZKRWZMNCKI-UQIIZPHYSA-M
Parent Compound CHEMBL1618156
Active Moiety CHEMBL1618156
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

585.7
MW (Da)
5.75
ALogP
10
HBA
3
HBD
154.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H51N5NaO6P
MW 607.71
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.03

Activity Summary

EC50 8 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 10.1 8.9375 0.1 4
Vaccinia virus
CHEMBL613493
 EC50 8.92 8.92 1.2 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 8.64 8.54 2.3 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 8.41 8.41 3.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 0.08 nM 10.1 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Vaccinia virus EC50 = 1.2 nM 8.92 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human betaherpesvirus 5 EC50 = 1.4 nM 8.85 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Human betaherpesvirus 5 EC50 = 2.1 nM 8.68 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641
Human alphaherpesvirus 1 EC50 = 2.3 nM 8.64 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human alphaherpesvirus 1 EC50 = 3.6 nM 8.44 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human alphaherpesvirus 2 EC50 = 3.9 nM 8.41 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human betaherpesvirus 5 EC50 = 7.6 nM 8.12 Antiviral activity against Human cytomegalovirus AD169 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