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Compound Detail

CHEMBL4278559

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

Basic Information

ChEMBL ID CHEMBL4278559
Phase Preclinical
Structure Type MOL
InChI Key KTYKLODUCIFEFE-KKPUMMGSSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

540.6
MW (Da)
2.79
ALogP
12
HBA
2
HBD
169.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37N6O7P
MW 540.56
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.11

Activity Summary

EC50 7 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 7.48 7.345 33.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 7.12 6.9 76.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.96 6.96 110.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 5.79 5.575 1620.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 33.0 nM 7.48 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 29670705
Human alphaherpesvirus 3 EC50 = 62.0 nM 7.21 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 29670705
Human alphaherpesvirus 1 EC50 = 76.0 nM 7.12 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 29670705
Human alphaherpesvirus 2 EC50 = 110.0 nM 6.96 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 29670705
Human alphaherpesvirus 1 EC50 = 210.0 nM 6.68 Antiviral activity against Herpes simplex virus 1 KOS infected in HEL cells asse... 29670705
Human betaherpesvirus 5 EC50 = 1620.0 nM 5.79 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 29670705
Human betaherpesvirus 5 EC50 = 4390.0 nM 5.36 Antiviral activity against Human cytomegalovirus AD169 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