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Compound Detail

CHEMBL593143

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COC(=O)c1cc(OC(=O)c2ccc(OC)c(O)c2)c(OC)cc1CCNc1ccc(F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593143
Phase Preclinical
Structure Type MOL
InChI Key OIXMIDLEILEQJW-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

503.9
MW (Da)
4.86
ALogP
8
HBA
2
HBD
103.3
PSA (Ų)
0.31
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 C25H23ClFNO7
MW 503.91
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.59

Activity Summary

IC50 4 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ECV-304
CHEMBL614035
 IC50 7.21 7.21 61.0 1
A549
CHEMBL392
 IC50 6.75 6.75 180.0 1
ADMET
CHEMBL612558
 IC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ECV-304 IC50 = 61.0 nM 7.21 Antiproliferative activity against human ECV304 cells 20006929
A549 IC50 = 180.0 nM 6.75 Antiproliferative activity against human A549 cells 20006929
ADMET IC50 = 61000.0 nM 4.21 Antiproliferative activity against human ECV304 cells after 48 hrs by MTT assay 20304537

Literature References

PubMed DOI Target Context # Activities
20006929 10.1016/j.bmcl.2009.11.073 No relevant target 4
20006929 10.1016/j.bmcl.2009.11.073 A549 1
20006929 10.1016/j.bmcl.2009.11.073 Caco-2 1
20006929 10.1016/j.bmcl.2009.11.073 ECV-304 1
20304537 10.1016/j.ejmech.2010.03.001 Caco-2 1
20304537 10.1016/j.ejmech.2010.03.001 A549 1
20304537 10.1016/j.ejmech.2010.03.001 ADMET 1
20304537 10.1016/j.ejmech.2010.03.001 HEK293 1
20304537 10.1016/j.ejmech.2010.03.001 A-431 1

Data from ChEMBL 36 via Core Engine