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Compound Detail

CHEMBL484767

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COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484767
Phase Preclinical
Structure Type MOL
InChI Key RJEMQAFTKQBSDH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
4.74
ALogP
6
HBA
1
HBD
100.2
PSA (Ų)
0.48
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 C27H31N5O3
MW 473.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.79

Activity Summary

IC50 1 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

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

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