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Compound Detail

CHEMBL483397

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CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(Br)c1)n2CCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483397
Phase Preclinical
Structure Type MOL
InChI Key JCTYSOVQZGLZOP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

526.4
MW (Da)
4.47
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28BrN5O3
MW 526.44
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 8.05 8.05 9.0 1
Insulin receptor
CHEMBL1981
 IC50 7.02 7.02 95.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 9.0 nM 8.05 Inhibition of ITK by DELFIA assay 18819799
Insulin receptor IC50 = 95.0 nM 7.02 Inhibition of IRK 18819799

Literature References

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

Data from ChEMBL 36 via Core Engine