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Compound Detail

CHEMBL3264551

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CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccc2ccccc2c1)NC(C)=O)C(C)(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264551
Phase Preclinical
Structure Type MOL
InChI Key FGOJXEHHFOPYQI-PBKKEUQUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

535.7
MW (Da)
4.50
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H41N3O5
MW 535.69
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.31

Activity Summary

IC50 3 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.51 7.51 30.8 1
HepG2
CHEMBL395
 IC50 7.4 7.4 39.7 1
MCF7
CHEMBL387
 IC50 7.37 7.37 42.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 30.8 nM 7.51 Cytotoxicity against human KB cells assessed as inhibition of cell growth after ... 24745968
HepG2 IC50 = 39.7 nM 7.4 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... 24745968
MCF7 IC50 = 42.3 nM 7.37 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth afte... 24745968

Literature References

PubMed DOI Target Context # Activities
24745968 10.1016/j.bmcl.2014.03.091 KB 1
24745968 10.1016/j.bmcl.2014.03.091 HepG2 1
24745968 10.1016/j.bmcl.2014.03.091 MCF7 1
24745968 10.1016/j.bmcl.2014.03.091 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine