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Compound Detail

CHEMBL4127918

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C/C(=C/CP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2c1CCCC2)Cn1cc(C)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127918
Phase Preclinical
Structure Type MOL
InChI Key LMNUMAVCLXWTCE-KGOFHDPPSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
3.87
ALogP
7
HBA
2
HBD
119.5
PSA (Ų)
0.28
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 C26H36N3O6P
MW 517.56
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.31

Activity Summary

EC50 5 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 4.35 4.35 44720.0 1
Sindbis virus
CHEMBL613725
 EC50 4.35 4.35 45000.0 1
Punta Toro virus
CHEMBL613741
 EC50 4.35 4.35 45000.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 4.24 4.24 58000.0 1
Yellow fever virus
CHEMBL613731
 EC50 4.24 4.24 58000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 44720.0 nM 4.35 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 29880251
Sindbis virus EC50 = 45000.0 nM 4.35 Antiviral activity against Sindbis Virus infected in African green monkey Vero c... 29880251
Punta Toro virus EC50 = 45000.0 nM 4.35 Antiviral activity against Punta Toro virus infected in African green monkey Ver... 29880251
Coxsackievirus B4 EC50 = 58000.0 nM 4.24 Antiviral activity against Coxsackie virus B4 infected in African green monkey V... 29880251
Yellow fever virus EC50 = 58000.0 nM 4.24 Antiviral activity against Yellow fever virus infected in African green monkey V... 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