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Compound Detail

CHEMBL1165138

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CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CO)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165138
Phase Preclinical
Structure Type MOL
InChI Key PSWJKMBKJZVDPN-IDISGSTGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.27
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O4
MW 472.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.21

Activity Summary

IC50 2 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 9.01 9.01 1.0 1
Ca9-22
CHEMBL1075404
 IC50 8.83 8.83 1.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 0.97 nM 9.01 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 20334960
Ca9-22 IC50 = 1.48 nM 8.83 Cytotoxicity against human Ca9-22 cells after 72 hrs by MTT assay 20334960

Literature References

PubMed DOI Target Context # Activities
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