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Compound Detail

CHEMBL1165000

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O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165000
Phase Preclinical
Structure Type MOL
InChI Key MVEQZJVZLIYLIF-YTWZBVJHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

570.7
MW (Da)
6.01
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H34N2O4
MW 570.69
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -0.14

Activity Summary

IC50 3 meas. best 9.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ca9-22
CHEMBL1075404
 IC50 9.87 9.87 0.1 1
HepG2
CHEMBL395
 IC50 8.59 8.59 2.6 1
A549
CHEMBL392
 IC50 8.53 8.53 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ca9-22 IC50 = 0.136 nM 9.87 Cytotoxicity against human Ca9-22 cells after 72 hrs by MTT assay 20334960
HepG2 IC50 = 2.58 nM 8.59 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 20334960
A549 IC50 = 2.97 nM 8.53 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 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