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Compound Detail

CHEMBL484395

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CC(C)n1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484395
Phase Preclinical
Structure Type MOL
InChI Key LDQNVCYEEQUVKB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
5.28
ALogP
5
HBA
1
HBD
91.0
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N5O2
MW 443.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 35.0 nM 7.46 Inhibition of ITK by DELFIA assay 18819799

Literature References

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

Data from ChEMBL 36 via Core Engine