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Compound Detail

CHEMBL3264552

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CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccco1)NC(C)=O)C(C)(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264552
Phase Preclinical
Structure Type MOL
InChI Key BWUIPXRQPVQTJN-VESPNXSESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
2.94
ALogP
6
HBA
3
HBD
126.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H37N3O6
MW 475.59
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 0.16

Activity Summary

IC50 2 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.79 6.79 160.5 1
HepG2
CHEMBL395
 IC50 6.67 6.67 214.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 160.5 nM 6.79 Cytotoxicity against human KB cells assessed as inhibition of cell growth after ... 24745968
HepG2 IC50 = 214.2 nM 6.67 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... 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 NON-PROTEIN TARGET 1
24745968 10.1016/j.bmcl.2014.03.091 MCF7 1

Data from ChEMBL 36 via Core Engine