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Compound Detail

CHEMBL3299017

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Cc1ccc(-c2cn(C/C=C3\OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3299017
Phase Preclinical
Structure Type MOL
InChI Key ZBVCMCATNYNRKO-QQXSKIMKSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
5.34
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N3O4
MW 479.54
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.50

Activity Summary

EC50 3 meas. best 5.25
IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytomegalovirus
CHEMBL613134
 EC50 5.25 5.15 5660.0 2
HeLa
CHEMBL399
 IC50 5.13 5.13 7480.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.56 4.56 27590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytomegalovirus EC50 = 5660.0 nM 5.25 Antiviral activity against Cytomegalovirus Davis infected in human HELF cells as... 31586832
HeLa IC50 = 7480.0 nM 5.13 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31586832
Cytomegalovirus EC50 = 8940.0 nM 5.05 Antiviral activity against Cytomegalovirus AD169 infected in human HELF cells as... 31586832
Human alphaherpesvirus 3 EC50 = 27590.0 nM 4.56 Antiviral activity against thymidine kinase deficient Varicella zoster virus inf... 31586832

Literature References

PubMed DOI Target Context # Activities
31586832 10.1016/j.ejmech.2019.111739 Cytomegalovirus 2
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 3 2
31586832 10.1016/j.ejmech.2019.111739 Unchecked 2
31586832 10.1016/j.ejmech.2019.111739 Influenza A virus 2
31586832 10.1016/j.ejmech.2019.111739 Influenza A virus H3N2 2
31586832 10.1016/j.ejmech.2019.111739 Influenza B virus 2
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 1 2
31586832 10.1016/j.ejmech.2019.111739 Human adenovirus 2 1
31586832 10.1016/j.ejmech.2019.111739 A549 1
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 2 1
31586832 10.1016/j.ejmech.2019.111739 Vaccinia virus 1
24880230 10.1016/j.ejmech.2014.05.042 MCF7 1
31586832 10.1016/j.ejmech.2019.111739 Human coronavirus 229E 1
31586832 10.1016/j.ejmech.2019.111739 Coxsackievirus B4 1
31586832 10.1016/j.ejmech.2019.111739 Reovirus sp. 1
31586832 10.1016/j.ejmech.2019.111739 Sindbis virus 1
24880230 10.1016/j.ejmech.2014.05.042 HEK293 1
24880230 10.1016/j.ejmech.2014.05.042 U-937 1
24880230 10.1016/j.ejmech.2014.05.042 HCT-116 1
24880230 10.1016/j.ejmech.2014.05.042 PC-3 1

Data from ChEMBL 36 via Core Engine