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Compound Detail

CHEMBL384680

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O=C(O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384680
Phase Preclinical
Structure Type MOL
InChI Key JGPQILYBQYCIDX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

535.5
MW (Da)
4.84
ALogP
8
HBA
3
HBD
115.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19BrN4O4S2
MW 535.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 34.0 nM 7.47 Inhibition of Itk 16682193

Literature References

PubMed DOI Target Context # Activities
16682193 10.1016/j.bmcl.2006.04.060 Mus musculus 1
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