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Compound Detail

CHEMBL4475221

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O=C1O/C(=C\Cn2cc(-c3cc(F)cc(F)c3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475221
Phase Preclinical
Structure Type MOL
InChI Key PIFFCHKBAWLANX-GATIEOLUSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
5.31
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H21F2N3O4
MW 501.49
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.60

Activity Summary

EC50 3 meas. best 5.05
IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytomegalovirus
CHEMBL613134
 EC50 5.05 5.04 8940.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.83 4.83 14620.0 1
HeLa
CHEMBL399
 IC50 4.75 4.75 17690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytomegalovirus EC50 = 8940.0 nM 5.05 Antiviral activity against Cytomegalovirus Davis infected in human HELF cells as... 31586832
Cytomegalovirus EC50 = 9360.0 nM 5.03 Antiviral activity against Cytomegalovirus AD169 infected in human HELF cells as... 31586832
Human alphaherpesvirus 3 EC50 = 14620.0 nM 4.83 Antiviral activity against thymidine kinase positive Varicella zoster virus infe... 31586832
HeLa IC50 = 17690.0 nM 4.75 Antiproliferative activity against human HeLa 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