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Compound Detail

CHEMBL1257400

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

Basic Information

ChEMBL ID CHEMBL1257400
Phase Preclinical
Structure Type MOL
InChI Key DUNXKVFMHGQXKD-ZHZZNDMPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

528.5
MW (Da)
-0.01
ALogP
14
HBA
4
HBD
221.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H33N8O7P
MW 528.51
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.15

Activity Summary

EC50 8 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 6.6 5.5125 250.0 4
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.85 5.85 1420.0 1
Vaccinia virus
CHEMBL613493
 EC50 5.58 5.58 2620.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.15 5.125 7100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 250.0 nM 6.6 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 1060.0 nM 5.97 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Human alphaherpesvirus 2 EC50 = 1420.0 nM 5.85 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Vaccinia virus EC50 = 2620.0 nM 5.58 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human alphaherpesvirus 1 EC50 = 7100.0 nM 5.15 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human alphaherpesvirus 1 EC50 = 7970.0 nM 5.1 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human betaherpesvirus 5 EC50 = 15200.0 nM 4.82 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 20809641
Human betaherpesvirus 5 EC50 = 22100.0 nM 4.66 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