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Compound Detail

CHEMBL4287637

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

Basic Information

ChEMBL ID CHEMBL4287637
Phase Preclinical
Structure Type MOL
InChI Key ZYDRQTXUXFKGSU-RTPDTTKTSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
2.71
ALogP
10
HBA
2
HBD
143.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H33N6O5P
MW 468.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.19

Activity Summary

EC50 7 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 9.35 9.31 0.5 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 8.72 8.71 1.9 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 8.57 8.57 2.7 1
Human betaherpesvirus 5
CHEMBL371
 EC50 8.19 8.17 6.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 0.45 nM 9.35 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 29670705
Human alphaherpesvirus 3 EC50 = 0.54 nM 9.27 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 29670705
Human alphaherpesvirus 1 EC50 = 1.9 nM 8.72 Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... 29670705
Human alphaherpesvirus 1 EC50 = 2.0 nM 8.7 Antiviral activity against Herpes simplex virus 1 KOS infected in HEL cells asse... 29670705
Human alphaherpesvirus 2 EC50 = 2.7 nM 8.57 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 29670705
Human betaherpesvirus 5 EC50 = 6.5 nM 8.19 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 29670705
Human betaherpesvirus 5 EC50 = 7.0 nM 8.15 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 29670705

Literature References

PubMed DOI Target Context # Activities
29670705 10.1021/acsmedchemlett.8b00079 Unchecked 7
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