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Compound Detail

CHEMBL3298286

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N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CC(c3cn[nH]c3)CC4)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298286
Phase Preclinical
Structure Type MOL
InChI Key NRJLSFKZAQFLCT-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.77
ALogP
6
HBA
3
HBD
128.1
PSA (Ų)
0.46
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 C22H20N8O
MW 412.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.20

Activity Summary

Ki 4 meas. best 8.08
IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 Ki 8.08 8.055 8.3 2
Aurora kinase A
CHEMBL4722
 Ki 6.68 6.67 210.0 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 5.77 5.715 1700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK Ki = 8.3 nM 8.08 Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... 24918870
Tyrosine-protein kinase ITK/TSK Ki = 9.4 nM 8.03 Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... 24918870
Aurora kinase A Ki = 210.0 nM 6.68 Inhibition of human His-tagged full length AURKA using kemptide peptide as subst... 24918870
Aurora kinase A Ki = 220.0 nM 6.66 Inhibition of human His-tagged full length AURKA using kemptide peptide as subst... 24918870
Tyrosine-protein kinase ITK/TSK IC50 = 1700.0 nM 5.77 Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosp... 24918870
Tyrosine-protein kinase ITK/TSK IC50 = 2200.0 nM 5.66 Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosp... 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 4
24918870 10.1021/jm500550e Unchecked 2
24918870 10.1021/jm500550e Aurora kinase A 2

Data from ChEMBL 36 via Core Engine