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Compound Detail

CHEMBL4465508

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CC(C)(C)c1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465508
Phase Preclinical
Structure Type MOL
InChI Key BWQALKHZXSLGEV-STZFKDTASA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.66
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O4
MW 445.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.43

Activity Summary

IC50 6 meas. best 5.31
EC50 4 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.31 5.31 4930.0 1
A549
CHEMBL392
 IC50 5.28 5.28 5250.0 1
Cytomegalovirus
CHEMBL613134
 EC50 5.28 5.165 5200.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.0 4.965 10030.0 2
SW-620
CHEMBL612262
 IC50 4.68 4.68 20670.0 1
HCT-116
CHEMBL394
 IC50 4.33 4.33 47290.0 1
HFF
CHEMBL614071
 IC50 4.3 4.3 49850.0 1
HepG2
CHEMBL395
 IC50 4.21 4.21 62190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4930.0 nM 5.31 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832
Cytomegalovirus EC50 = 5200.0 nM 5.28 Antiviral activity against Cytomegalovirus Davis infected in human HELF cells as... 31586832
A549 IC50 = 5250.0 nM 5.28 Antiproliferative activity against human A549 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 = 10030.0 nM 5.0 Antiviral activity against thymidine kinase deficient Varicella zoster virus inf... 31586832
Human alphaherpesvirus 3 EC50 = 11700.0 nM 4.93 Antiviral activity against thymidine kinase positive Varicella zoster virus infe... 31586832
SW-620 IC50 = 20670.0 nM 4.68 Antiproliferative activity against human SW620 cells assessed as reduction in ce... 31586832
HCT-116 IC50 = 47290.0 nM 4.33 Antiproliferative activity against human HCT116cells assessed as reduction in ce... 31586832
HFF IC50 = 49850.0 nM 4.3 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 31586832
HepG2 IC50 = 62190.0 nM 4.21 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 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