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Compound Detail

CHEMBL4082206

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CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cnc(N)nc1=O)N[C@@H](Cc1ccccc1)C(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082206
Phase Preclinical
Structure Type MOL
InChI Key FSMWNYMWBULCBS-ZEQRLZLVSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

600.6
MW (Da)
1.92
ALogP
11
HBA
3
HBD
176.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N6O7P
MW 600.61
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.44

Activity Summary

EC50 7 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 5.12 4.965 7500.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.57 4.55 26800.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.49 4.435 32500.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.4 4.4 39500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 7500.0 nM 5.12 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 28757102
Human betaherpesvirus 5 EC50 = 15500.0 nM 4.81 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 28757102
Human alphaherpesvirus 3 EC50 = 26800.0 nM 4.57 Antiviral activity against wild type thymidine kinase-deficient Varicella-Zoster... 28757102
Human alphaherpesvirus 3 EC50 = 29400.0 nM 4.53 Antiviral activity against wild type thymidine kinase expressing Varicella-Zoste... 28757102
Human alphaherpesvirus 1 EC50 = 32500.0 nM 4.49 Antiviral activity against wild type Herpes simplex virus 1 KOS infected in HEL ... 28757102
Human alphaherpesvirus 2 EC50 = 39500.0 nM 4.4 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 28757102
Human alphaherpesvirus 1 EC50 = 42000.0 nM 4.38 Antiviral activity against thymidine kinase-deficient ACV-resistant Herpes simpl... 28757102

Literature References

PubMed DOI Target Context # Activities
28757102 10.1016/j.bmc.2017.06.046 Human alphaherpesvirus 3 2
28757102 10.1016/j.bmc.2017.06.046 Human betaherpesvirus 5 2
28757102 10.1016/j.bmc.2017.06.046 HEL 2
28757102 10.1016/j.bmc.2017.06.046 Human alphaherpesvirus 1 2
28757102 10.1016/j.bmc.2017.06.046 Unchecked 1
28757102 10.1016/j.bmc.2017.06.046 Influenza B virus 1
28757102 10.1016/j.bmc.2017.06.046 Influenza A virus H3N2 1
28757102 10.1016/j.bmc.2017.06.046 Influenza A virus 1
28757102 10.1016/j.bmc.2017.06.046 Feline coronavirus 1
28757102 10.1016/j.bmc.2017.06.046 Punta Toro virus 1
28757102 10.1016/j.bmc.2017.06.046 Sindbis virus 1
28757102 10.1016/j.bmc.2017.06.046 Mammalian orthoreovirus 1 1
28757102 10.1016/j.bmc.2017.06.046 Human respirovirus 3 1
28757102 10.1016/j.bmc.2017.06.046 Coxsackievirus B4 1
28757102 10.1016/j.bmc.2017.06.046 Vesicular stomatitis virus 1
28757102 10.1016/j.bmc.2017.06.046 Vaccinia virus 1
28757102 10.1016/j.bmc.2017.06.046 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine