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Compound Detail

CHEMBL3264553

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CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccoc1)NC(C)=O)C(C)(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264553
Phase Preclinical
Structure Type MOL
InChI Key RFTWXVOTMSUZNS-PNAQWGLRSA-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 0.57

Activity Summary

IC50 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.17 7.17 67.3 1
KB
CHEMBL398
 IC50 7.06 7.06 86.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 67.3 nM 7.17 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... 24745968
KB IC50 = 86.2 nM 7.06 Cytotoxicity against human KB cells assessed as inhibition of cell growth after ... 24745968

Literature References

PubMed DOI Target Context # Activities
24745968 10.1016/j.bmcl.2014.03.091 HepG2 1
24745968 10.1016/j.bmcl.2014.03.091 KB 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