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Compound Detail

CHEMBL2216770

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CCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216770
Phase Preclinical
Structure Type MOL
InChI Key UOGODAKBKBDMCG-LLVKDONJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.06
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H22O4
MW 254.33
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 1.41

Activity Summary

IC50 2 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.3 4.3 50100.0 1
Unchecked
CHEMBL612545
 IC50 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 50100.0 nM 4.3 Cytotoxicity in human KB cells 21504156
Unchecked IC50 = 77000.0 nM 4.11 Inhibition of human FAO 21504156

Literature References

PubMed DOI Target Context # Activities
21504156 10.1021/jm100809g Unchecked 2
21504156 10.1021/jm100809g KB 1

Data from ChEMBL 36 via Core Engine