Compound Detail

CHEMBL2441112

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2441112
Phase	Preclinical
Structure Type	MOL
InChI Key	GDOTWXUDXHZXHG-UAPYVXQJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.6

MW (Da)

5.14

ALogP

HBA

HBD

92.2

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.4

IC50 1 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	8.4	8.4	4.0	1
PBMC CHEMBL613107	IC50	7.6	7.6	25.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.9	6.9	125.9	1
Aurora kinase B CHEMBL2185	Ki	6.3	6.3	501.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ITK/TSK	Ki	=	3.981	nM	8.4	Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as ...	24900590
PBMC	IC50	=	25.12	nM	7.6	Inhibition of cytostim-induced IFNgamma production in human PBMC treated 1 hr be...	24900590
Tyrosine-protein kinase Lck	Ki	=	125.89	nM	6.9	Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substra...	24900590
Aurora kinase B	Ki	=	501.19	nM	6.3	Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 12...	24900590

PubMed	DOI	Target Context	# Activities
24900590	10.1021/ml400206q	Aurora kinase B	1
24900590	10.1021/ml400206q	Tyrosine-protein kinase Lck	1
24900590	10.1021/ml400206q	Tyrosine-protein kinase ITK/TSK	1
24900590	10.1021/ml400206q	PBMC	1

Data from ChEMBL 36 via Core Engine