Compound Detail

CHEMBL1779200

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CC(C)N1CCN(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1779200
Phase	Preclinical
Structure Type	MOL
InChI Key	OJAQYCZSPRPJGR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

4.44

ALogP

HBA

HBD

63.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.74	8.105	1.8	2
KARPAS-299 CHEMBL2366156	IC50	7.47	7.47	33.6	1

Parameter	Value	Units	Species
CL	23.1	mL.min-1.g-1	Mus musculus
CL	82.7	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	1.8	nM	8.74	Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation b...	21561771
KARPAS-299	IC50	=	33.6	nM	7.47	Cytotoxicity against human KARPAS299 cells expressing NPM-ALK after 96 hrs by ce...	21561771
ALK tyrosine kinase receptor	IC50	=	33.57	nM	7.47	Inhibition Assay: ALK-inhibiting activity was measured by following an activity ...	-

PubMed	DOI	Target Context	# Activities
21561771	10.1016/j.bmcl.2011.04.020	ALK tyrosine kinase receptor	1
21561771	10.1016/j.bmcl.2011.04.020	KARPAS-299	1
21561771	10.1016/j.bmcl.2011.04.020	Liver	1
21561771	10.1016/j.bmcl.2011.04.020	Liver microsomes	1

Data from ChEMBL 36 via Core Engine