Compound Detail

CHEMBL3298287

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CC1CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298287
Phase	Preclinical
Structure Type	MOL
InChI Key	DTMLASFEUYRUGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

3.03

ALogP

HBA

HBD

75.6

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.66

IC50 1 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.66	7.37	22.0	2
Aurora kinase A CHEMBL4722	Ki	6.28	6.12	520.0	2
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	6.03	6.03	930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ITK/TSK	Ki	=	22.0	nM	7.66	Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s...	24918870
Tyrosine-protein kinase ITK/TSK	Ki	=	83.0	nM	7.08	Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s...	24918870
Aurora kinase A	Ki	=	520.0	nM	6.28	Inhibition of human His-tagged full length AURKA using kemptide peptide as subst...	24918870
Tyrosine-protein kinase ITK/TSK	IC50	=	930.0	nM	6.03	Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosp...	24918870
Aurora kinase A	Ki	=	1100.0	nM	5.96	Inhibition of human His-tagged full length AURKA using kemptide peptide as subst...	24918870

PubMed	DOI	Target Context	# Activities
24918870	10.1021/jm500550e	No relevant target	4
24918870	10.1021/jm500550e	Tyrosine-protein kinase ITK/TSK	3
24918870	10.1021/jm500550e	Unchecked	2
24918870	10.1021/jm500550e	Aurora kinase A	2

Data from ChEMBL 36 via Core Engine