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

CHEMBL249704

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
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCC)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL249704
Phase Preclinical
Structure Type MOL
InChI Key DNPMMPBJCMIMHE-WEBCQVJHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.6
MW (Da)
5.38
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H43N3O2
MW 393.62
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.24

Activity Summary

EC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 EC50 4.89 4.89 13000.0 1
HCT-116
CHEMBL394
 EC50 4.8 4.8 16000.0 1
NCI-H358
CHEMBL614135
 EC50 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 EC50 = 13000.0 nM 4.89 Cytotoxicity against K562 cells assessed as cell survival by MTT assay 17561396
HCT-116 EC50 = 16000.0 nM 4.8 Cytotoxicity against HCT116 cells assessed as cell survival by SRB assay 17561396
NCI-H358 EC50 = 15700.0 nM 4.8 Cytotoxicity against NCI-H358 cells assessed as cell survival by SRB assay 17561396

Literature References

PubMed DOI Target Context # Activities
17561396 10.1016/j.bmcl.2007.05.086 HCT-116 1
17561396 10.1016/j.bmcl.2007.05.086 NCI-H358 1
17561396 10.1016/j.bmcl.2007.05.086 K562 1

Data from ChEMBL 36 via Core Engine