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Compound Detail

CHEMBL485402

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CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccncc1)n2CCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485402
Phase Preclinical
Structure Type MOL
InChI Key UOGKOLZEFSRTAM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.10
ALogP
6
HBA
2
HBD
123.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O3
MW 448.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.67

Activity Summary

IC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.6 7.6 25.0 1
Insulin receptor
CHEMBL1981
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 25.0 nM 7.6 Inhibition of ITK by DELFIA assay 18819799
Insulin receptor IC50 = 4900.0 nM 5.31 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