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Compound Detail

CHEMBL593123

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COC(=O)c1cc(OC(=O)c2ccc(OC)c(O)c2)c(OC)cc1CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593123
Phase Preclinical
Structure Type MOL
InChI Key MAVNQRBALTZFEY-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
2.52
ALogP
8
HBA
1
HBD
94.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO7
MW 403.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.15

Activity Summary

IC50 4 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.34 6.34 453.0 1
Caco-2
CHEMBL614058
 IC50 4.96 4.96 11003.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 453.0 nM 6.34 Antiproliferative activity against human A549 cells 20006929
Caco-2 IC50 = 11003.0 nM 4.96 Antiproliferative activity against human Caco-2 cells 20006929

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