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Compound Detail

CHEMBL595922

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COC(=O)c1cc(OC(=O)c2ccc(OC)c(O)c2)c(OC)cc1CCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595922
Phase Preclinical
Structure Type MOL
InChI Key TWJGTUAYKMVDDY-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
2.29
ALogP
9
HBA
1
HBD
103.8
PSA (Ų)
0.48
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 C23H27NO8
MW 445.47
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.29

Activity Summary

IC50 6 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ECV-304
CHEMBL614035
 IC50 8.57 8.57 2.7 1
Caco-2
CHEMBL614058
 IC50 7.28 5.78 52.5 2
A549
CHEMBL392
 IC50 6.8 6.8 158.0 1
ADMET
CHEMBL612558
 IC50 5.57 5.57 2670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ECV-304 IC50 = 2.67 nM 8.57 Antiproliferative activity against human ECV304 cells 20006929
Caco-2 IC50 = 52.5 nM 7.28 Antiproliferative activity against human Caco-2 cells 20006929
A549 IC50 = 158.0 nM 6.8 Antiproliferative activity against human A549 cells 20006929
ADMET IC50 = 2670.0 nM 5.57 Antiproliferative activity against human ECV304 cells after 48 hrs by MTT assay 20304537
Caco-2 IC50 = 52500.0 nM 4.28 Antiproliferative activity against human Caco-2 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 Caco-2 2
20006929 10.1016/j.bmcl.2009.11.073 ECV-304 2
20006929 10.1016/j.bmcl.2009.11.073 A549 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