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Compound Detail

CHEMBL484941

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Cc1ccccc1C(=O)Nc1nc2cc(N(C)C(=O)C3CCCCC3)ccc2n1CCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484941
Phase Preclinical
Structure Type MOL
InChI Key LUBWTIUGXILJHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.02
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.55
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 C26H31N5O3
MW 461.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 3300.0 nM 5.48 Inhibition of ITK by DELFIA assay 18819799

Literature References

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

Data from ChEMBL 36 via Core Engine