Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3337647

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCCCc1ccc(/C=C/C(=O)[C@H](CO)NC(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337647
Phase Preclinical
Structure Type MOL
InChI Key RGJQGIIZQGEDJO-JWHUVLAVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
3.67
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31NO3
MW 345.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.33

Activity Summary

IC50 2 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.19 4.19 65000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 65000.0 nM 4.19 Antiproliferative activity against human HepG2 cells after 24 hrs by Alamar blue... 25172146
NON-PROTEIN TARGET IC50 = 70000.0 nM 4.16 Antiproliferative activity against rat PC12 cells after 24 hrs by Alamar blue as... 25172146

Literature References

PubMed DOI Target Context # Activities
25172146 10.1016/j.bmc.2014.07.024 NON-PROTEIN TARGET 2
25172146 10.1016/j.bmc.2014.07.024 HepG2 1

Data from ChEMBL 36 via Core Engine