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Compound Detail

CHEMBL4538303

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COc1ccc(-c2cn(C/C=C3\OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538303
Phase Preclinical
Structure Type MOL
InChI Key XYGIFCBHPVHOTE-QQXSKIMKSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

495.5
MW (Da)
5.04
ALogP
8
HBA
0
HBD
84.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N3O5
MW 495.54
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.42

Activity Summary

EC50 2 meas. best 5.24
IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytomegalovirus
CHEMBL613134
 EC50 5.24 4.97 5740.0 2
MCF7
CHEMBL387
 IC50 4.41 4.41 39140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytomegalovirus EC50 = 5740.0 nM 5.24 Antiviral activity against Cytomegalovirus Davis infected in human HELF cells as... 31586832
Cytomegalovirus EC50 = 20000.0 nM 4.7 Antiviral activity against Cytomegalovirus AD169 infected in human HELF cells as... 31586832
MCF7 IC50 = 39140.0 nM 4.41 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832

Literature References

PubMed DOI Target Context # Activities
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 1 2
31586832 10.1016/j.ejmech.2019.111739 Influenza B virus 2
31586832 10.1016/j.ejmech.2019.111739 Influenza A virus H3N2 2
31586832 10.1016/j.ejmech.2019.111739 Influenza A virus 2
31586832 10.1016/j.ejmech.2019.111739 Unchecked 2
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 3 2
31586832 10.1016/j.ejmech.2019.111739 Cytomegalovirus 2
31586832 10.1016/j.ejmech.2019.111739 A549 1
31586832 10.1016/j.ejmech.2019.111739 Sindbis virus 1
31586832 10.1016/j.ejmech.2019.111739 HCT-116 1
31586832 10.1016/j.ejmech.2019.111739 HeLa 1
31586832 10.1016/j.ejmech.2019.111739 HepG2 1
31586832 10.1016/j.ejmech.2019.111739 MCF7 1
31586832 10.1016/j.ejmech.2019.111739 SW-620 1
31586832 10.1016/j.ejmech.2019.111739 HFF 1
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 2 1
31586832 10.1016/j.ejmech.2019.111739 Vaccinia virus 1
31586832 10.1016/j.ejmech.2019.111739 Human adenovirus 2 1
31586832 10.1016/j.ejmech.2019.111739 Human coronavirus 229E 1
31586832 10.1016/j.ejmech.2019.111739 Coxsackievirus B4 1

Data from ChEMBL 36 via Core Engine