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Compound Detail

CHEMBL520312

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COc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520312
Phase Preclinical
Structure Type MOL
InChI Key NWKSLWHGCANTBP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
3.72
ALogP
6
HBA
2
HBD
119.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N5O4
MW 477.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.63

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 8.0 8.0 10.0 1
Insulin receptor
CHEMBL1981
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 10.0 nM 8.0 Inhibition of ITK by DELFIA assay 18819799
Insulin receptor IC50 = 550.0 nM 6.26 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