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Compound Detail

CHEMBL460389

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CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccoc1)n2CCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460389
Phase Preclinical
Structure Type MOL
InChI Key IRMXYUDLJRENSZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
3.03
ALogP
6
HBA
2
HBD
123.5
PSA (Ų)
0.47
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 C23H21N5O4
MW 431.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 8.0 8.0 10.0 1
Insulin receptor
CHEMBL1981
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 10.0 nM 8.0 Inhibition of recombinant ITK by DELFIA assay 18819794
Insulin receptor IC50 = 320.0 nM 6.5 Inhibition of IRK 18819794

Literature References

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

Data from ChEMBL 36 via Core Engine