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

CHEMBL248796

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
Cc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248796
Phase Preclinical
Structure Type MOL
InChI Key PSMNEVMIFKRSDY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
3.97
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O4
MW 384.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.52

Activity Summary

IC50 3 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 6.92 6.92 120.0 1
HCT-116
CHEMBL394
 IC50 6.57 6.57 270.0 1
NCI-H460
CHEMBL396
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 120.0 nM 6.92 Growth inhibition of human NB4 cells by SRB assay 17892933
HCT-116 IC50 = 270.0 nM 6.57 Growth inhibition of human HCT116 cells by SRB assay 17892933
NCI-H460 IC50 = 590.0 nM 6.23 Growth inhibition of human H460 cells by SRB assay 17892933

Literature References

PubMed DOI Target Context # Activities
17892933 10.1016/j.bmcl.2007.09.014 Histone deacetylase 2 1
17892933 10.1016/j.bmcl.2007.09.014 NB-4 1
17892933 10.1016/j.bmcl.2007.09.014 NCI-H460 1
17892933 10.1016/j.bmcl.2007.09.014 HCT-116 1

Data from ChEMBL 36 via Core Engine