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Compound Detail

CHEMBL3298292

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COC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298292
Phase Preclinical
Structure Type MOL
InChI Key QTGPFHRVNUSSMG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.80
ALogP
5
HBA
2
HBD
84.8
PSA (Ų)
0.73
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 C20H23N5O2
MW 365.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.30

Activity Summary

Ki 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 Ki 6.75 6.65 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK Ki = 180.0 nM 6.75 Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... 24918870
Tyrosine-protein kinase ITK/TSK Ki = 280.0 nM 6.55 Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... 24918870

Literature References

PubMed DOI Target Context # Activities
24918870 10.1021/jm500550e No relevant target 4
24918870 10.1021/jm500550e Tyrosine-protein kinase ITK/TSK 2

Data from ChEMBL 36 via Core Engine