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

CHEMBL4565669

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
CCCCCCCCCCCC(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565669
Phase Preclinical
Structure Type MOL
InChI Key GENGLIOPGVYHQA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
5.30
ALogP
5
HBA
0
HBD
62.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38N4O2
MW 426.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.50

Activity Summary

IC50 3 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BHK-21
CHEMBL614527
 IC50 4.49 4.49 32500.0 1
4T1
CHEMBL612589
 IC50 4.26 4.26 54600.0 1
CT26.WT
CHEMBL4513123
 IC50 4.2 4.2 63800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BHK-21 IC50 = 32500.0 nM 4.49 Cytotoxicity against BHK21 cells after 72 hrs by MTT assay 30654237
4T1 IC50 = 54600.0 nM 4.26 Cytotoxicity against mouse 4T1 cells after 72 hrs by MTT assay 30654237
CT26.WT IC50 = 63800.0 nM 4.2 Cytotoxicity against mouse CT26.WT cells after 72 hrs by MTT assay 30654237

Literature References

PubMed DOI Target Context # Activities
30654237 10.1016/j.ejmech.2019.01.001 Unchecked 2
30654237 10.1016/j.ejmech.2019.01.001 4T1 1
30654237 10.1016/j.ejmech.2019.01.001 CT26.WT 1
30654237 10.1016/j.ejmech.2019.01.001 BHK-21 1

Data from ChEMBL 36 via Core Engine