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Compound Detail

CHEMBL3262781

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N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5ccccc5)ccc34)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262781
Phase Preclinical
Structure Type MOL
InChI Key QARHDYJSZZBQPY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.60
ALogP
5
HBA
2
HBD
99.4
PSA (Ų)
0.44
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 C25H18N6O
MW 418.46
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -2.19

Activity Summary

Ki 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 Ki 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK Ki = 580.0 nM 6.24 Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 a... 24767842

Literature References

PubMed DOI Target Context # Activities
24767842 10.1016/j.bmcl.2014.04.023 Tyrosine-protein kinase ITK/TSK 1

Data from ChEMBL 36 via Core Engine