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Compound Detail

CHEMBL4126524

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C/C(=C/CP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12)Cn1cc(C)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126524
Phase Preclinical
Structure Type MOL
InChI Key WSIRUHVIDJNUAI-KGOFHDPPSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

513.5
MW (Da)
4.15
ALogP
7
HBA
2
HBD
119.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N3O6P
MW 513.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.36

Activity Summary

EC50 3 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.4 4.39 39860.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 4.35 4.35 44720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 39860.0 nM 4.4 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus in... 29880251
Human alphaherpesvirus 3 EC50 = 41570.0 nM 4.38 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus inf... 29880251
Human betaherpesvirus 5 EC50 = 44720.0 nM 4.35 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 29880251

Literature References

PubMed DOI Target Context # Activities
29880251 10.1016/j.bmc.2018.05.034 Human alphaherpesvirus 1 2
29880251 10.1016/j.bmc.2018.05.034 Human betaherpesvirus 5 2
29880251 10.1016/j.bmc.2018.05.034 Influenza A virus 2
29880251 10.1016/j.bmc.2018.05.034 Influenza A virus H3N2 2
29880251 10.1016/j.bmc.2018.05.034 Influenza B virus 2
29880251 10.1016/j.bmc.2018.05.034 Human alphaherpesvirus 3 2
29880251 10.1016/j.bmc.2018.05.034 MDCK 1
29880251 10.1016/j.bmc.2018.05.034 Vero 1
29880251 10.1016/j.bmc.2018.05.034 Yellow fever virus 1
29880251 10.1016/j.bmc.2018.05.034 Punta Toro virus 1
29880251 10.1016/j.bmc.2018.05.034 Coxsackievirus B4 1
29880251 10.1016/j.bmc.2018.05.034 Sindbis virus 1
29880251 10.1016/j.bmc.2018.05.034 HEL 1
29880251 10.1016/j.bmc.2018.05.034 Respiratory syncytial virus 1
29880251 10.1016/j.bmc.2018.05.034 Vesicular stomatitis virus 1
29880251 10.1016/j.bmc.2018.05.034 Mammalian orthoreovirus 1 1
29880251 10.1016/j.bmc.2018.05.034 Human respirovirus 3 1
29880251 10.1016/j.bmc.2018.05.034 Human coronavirus 229E 1
29880251 10.1016/j.bmc.2018.05.034 Human adenovirus 2 1
29880251 10.1016/j.bmc.2018.05.034 Vaccinia virus 1

Data from ChEMBL 36 via Core Engine