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Compound Detail

CHEMBL1163258

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O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1163258
Phase Preclinical
Structure Type MOL
InChI Key AXXCKDUMCAQZOG-RZFQCGOMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

640.7
MW (Da)
6.43
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H36N2O6
MW 640.74
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -0.04

Activity Summary

IC50 2 meas. best 8.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ca9-22
CHEMBL1075404
 IC50 8.98 8.98 1.0 1
A549
CHEMBL392
 IC50 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ca9-22 IC50 = 1.04 nM 8.98 Cytotoxicity against human Ca9-22 cells after 72 hrs by MTT assay 20334960
A549 IC50 = 2.38 nM 8.62 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 20334960

Literature References

PubMed DOI Target Context # Activities
20334960 10.1016/j.ejmech.2010.02.035 Hepatitis C virus 2
20334960 10.1016/j.ejmech.2010.02.035 HepG2 1
20334960 10.1016/j.ejmech.2010.02.035 NON-PROTEIN TARGET 1
20334960 10.1016/j.ejmech.2010.02.035 MCF7 1
20334960 10.1016/j.ejmech.2010.02.035 A549 1
20334960 10.1016/j.ejmech.2010.02.035 Ca9-22 1
20334960 10.1016/j.ejmech.2010.02.035 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine