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Compound Detail

CHEMBL380042

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CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ncccn4)s3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380042
Phase Preclinical
Structure Type MOL
InChI Key FUBOTVNFNSUKEY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
3.13
ALogP
8
HBA
1
HBD
91.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N6O2S2
MW 440.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.63

Activity Summary

IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 4.33 4.33 46300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 46300.0 nM 4.33 Inhibition of Itk 16682193

Literature References

PubMed DOI Target Context # Activities
16682193 10.1016/j.bmcl.2006.04.060 Jurkat 1
16682193 10.1016/j.bmcl.2006.04.060 Tyrosine-protein kinase ITK/TSK 1

Data from ChEMBL 36 via Core Engine