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Compound Detail

CHEMBL461029

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CNc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461029
Phase Preclinical
Structure Type MOL
InChI Key WLLFZPQWXZPVTP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.08
ALogP
6
HBA
3
HBD
125.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6O2
MW 362.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.12 7.12 76.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 76.0 nM 7.12 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