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Compound Detail

CHEMBL1257279

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CCCCOC(=O)c1ccccc1OP1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257279
Phase Preclinical
Structure Type MOL
InChI Key NWLSPSCDCQLNIZ-OHFQDIGNSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
2.59
ALogP
12
HBA
2
HBD
166.7
PSA (Ų)
0.28
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 C20H25N6O6P
MW 476.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.42

Activity Summary

EC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 6.92 5.8275 120.0 4
Vaccinia virus
CHEMBL613493
 EC50 5.64 5.64 2300.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.51 5.39 3100.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.42 5.42 3760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 120.0 nM 6.92 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 530.0 nM 6.28 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Vaccinia virus EC50 = 2300.0 nM 5.64 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human alphaherpesvirus 1 EC50 = 3100.0 nM 5.51 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human alphaherpesvirus 2 EC50 = 3760.0 nM 5.42 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human alphaherpesvirus 1 EC50 = 5360.0 nM 5.27 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human betaherpesvirus 5 EC50 = 6800.0 nM 5.17 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641
Human betaherpesvirus 5 EC50 = 11500.0 nM 4.94 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