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Compound Detail

CHEMBL4280917

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CCCCCOC(=O)[C@H](C)NP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280917
Phase Preclinical
Structure Type MOL
InChI Key QYRBYBHUEUEKHF-MYLGWCSGSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
1.69
ALogP
10
HBA
2
HBD
143.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27N6O5P
MW 426.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.25

Activity Summary

EC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 8.7 8.535 2.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 8.0 7.85 10.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 7.77 7.77 17.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 7.19 7.19 64.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 2.0 nM 8.7 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 29670705
Human alphaherpesvirus 3 EC50 = 4.3 nM 8.37 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 29670705
Human alphaherpesvirus 1 EC50 = 10.0 nM 8.0 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 29670705
Human alphaherpesvirus 2 EC50 = 17.0 nM 7.77 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 29670705
Human alphaherpesvirus 1 EC50 = 20.0 nM 7.7 Antiviral activity against Herpes simplex virus 1 KOS infected in HEL cells asse... 29670705
Human betaherpesvirus 5 EC50 = 64.0 nM 7.19 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 29670705
Human betaherpesvirus 5 EC50 = 65.0 nM 7.19 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 29670705

Literature References

PubMed DOI Target Context # Activities
29670705 10.1021/acsmedchemlett.8b00079 Human alphaherpesvirus 1 2
29670705 10.1021/acsmedchemlett.8b00079 Human alphaherpesvirus 3 2
29670705 10.1021/acsmedchemlett.8b00079 Human betaherpesvirus 5 2
29670705 10.1021/acsmedchemlett.8b00079 HEL 2
29670705 10.1021/acsmedchemlett.8b00079 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine