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Compound Detail

CHEMBL211998

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CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccc4)s3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211998
Phase Preclinical
Structure Type MOL
InChI Key RYEPBHDKDSDCQV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.34
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.64
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 C22H22N4O2S2
MW 438.58
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 4.47 4.47 34200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 34200.0 nM 4.47 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