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

CHEMBL519698

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
CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519698
Phase Preclinical
Structure Type MOL
InChI Key SISCSFVXUVITFJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.71
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O3
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.59

Activity Summary

IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.8 7.8 16.0 1
Insulin receptor
CHEMBL1981
 IC50 6.63 6.63 235.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 16.0 nM 7.8 Inhibition of ITK by DELFIA assay 18819799
Insulin receptor IC50 = 235.0 nM 6.63 Inhibition of IRK 18819799

Literature References

PubMed DOI Target Context # Activities
18819799 10.1016/j.bmcl.2008.09.015 Tyrosine-protein kinase ITK/TSK 1
18819799 10.1016/j.bmcl.2008.09.015 Insulin receptor 1

Data from ChEMBL 36 via Core Engine