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Compound Detail

CHEMBL517901

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CCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517901
Phase Preclinical
Structure Type MOL
InChI Key KSAYXIAZOJMFBP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
2.82
ALogP
7
HBA
2
HBD
136.3
PSA (Ų)
0.43
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 C23H22N6O4
MW 446.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.08

Activity Summary

IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 27.0 nM 7.57 Inhibition of recombinant ITK by DELFIA assay 18819794

Literature References

PubMed DOI Target Context # Activities
18819794 10.1016/j.bmcl.2008.09.017 Tyrosine-protein kinase ITK/TSK 1

Data from ChEMBL 36 via Core Engine