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Compound Detail

CHEMBL379478

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CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cc(C)cc(C)n4)s3)ccc2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379478
Phase Preclinical
Structure Type MOL
InChI Key LSRMBMYSYMLMEU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
4.06
ALogP
8
HBA
2
HBD
98.7
PSA (Ų)
0.56
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 C23H25N5O3S2
MW 483.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 8.15 8.15 7.0 1
Jurkat
CHEMBL397
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 7.0 nM 8.15 Inhibition of Itk 16682193
Jurkat IC50 = 460.0 nM 6.34 Inhibition of IL2 production in Jurkat T cells 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