Compound Detail

CHEMBL1642258

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COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CC(=O)N(C)C)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1642258
Phase	Preclinical
Structure Type	MOL
InChI Key	AWVFHDAVDXQSNU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

596.1

MW (Da)

3.96

ALogP

HBA

HBD

104.3

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.4	7.96	4.0	4
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.1	7.1	80.0	1
KARPAS-299 CHEMBL2366156	IC50	6.8	6.8	160.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.1	6.1	800.0	1
Insulin receptor CHEMBL1981	IC50	5.86	5.86	1380.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.75	5.75	1800.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.7	5.7	2000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.41	5.41	3900.0	2

Parameter	Value	Units	Species
AUC	1019.0	ng.hr.mL-1	Rattus norvegicus
AUC	830.0	ng.hr.mL-1	Mus musculus
AUC	1395.0	ng.hr.mL-1	Rattus norvegicus
AUC	3895.0	ng.hr.mL-1	Mus musculus
CL	16.0	mL.min-1.kg-1	Rattus norvegicus
CL	20.0	mL.min-1.kg-1	Mus musculus
Cmax	306.0	mg kg-1	Rattus norvegicus
Cmax	1192.0	mg kg-1	Mus musculus
F	30.0	%	Rattus norvegicus
F	64.0	%	Mus musculus
Fu	90.0	nM	Mus musculus
T1/2	0.8	hr	Rattus norvegicus
T1/2	0.7	hr	Mus musculus
T1/2	3.1	hr	Mus musculus
Tmax	3.3	hr	Rattus norvegicus
Tmax	0.5	hr	Mus musculus
Vd	1.1	L.kg-1	Rattus norvegicus
Vd	1.2	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	4.0	nM	8.4	Inhibition of ALK	21074994
ALK tyrosine kinase receptor	IC50	=	4.0	nM	8.4	Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PL...	22564207
ALK tyrosine kinase receptor	IC50	=	30.0	nM	7.52	Inhibition of ALK by cell based assay	21074994
ALK tyrosine kinase receptor	IC50	=	30.0	nM	7.52	Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs...	22564207
NON-PROTEIN TARGET	IC50	=	80.0	nM	7.1	Antiproliferative activity against human SUP-M2 cells expressing ALK	21074994
KARPAS-299	IC50	=	160.0	nM	6.8	Antiproliferative activity against human KARPAS299 cells expressing ALK	21074994
Cytochrome P450 2C19	IC50	=	800.0	nM	6.1	Inhibition of CYP2C19	21074994
Insulin receptor	IC50	=	1380.0	nM	5.86	Inhibition of insulin receptor	21074994
Cytochrome P450 2C9	IC50	=	1800.0	nM	5.75	Inhibition of CYP2C9	21074994
Cytochrome P450 3A4	IC50	=	2000.0	nM	5.7	Inhibition of CYP3A4	21074994
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3900.0	nM	5.41	Inhibition of human ERG by patch clamp assay	21074994
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3900.0	nM	5.41	Inhibition of human ERG by patch clamp assay	22564207

PubMed	DOI	Target Context	# Activities
21074994	10.1016/j.bmcl.2010.10.115	Mus musculus	15
21074994	10.1016/j.bmcl.2010.10.115	Rattus norvegicus	8
21074994	10.1016/j.bmcl.2010.10.115	NON-PROTEIN TARGET	4
21074994	10.1016/j.bmcl.2010.10.115	ALK tyrosine kinase receptor	3
22564207	10.1021/jm201550q	ALK tyrosine kinase receptor	2
21074994	10.1016/j.bmcl.2010.10.115	Plasma	2
21074994	10.1016/j.bmcl.2010.10.115	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22564207	10.1021/jm201550q	Unchecked	1
22564207	10.1021/jm201550q	Voltage-gated inwardly rectifying potassium channel KCNH2	1
21074994	10.1016/j.bmcl.2010.10.115	Unchecked	1
21074994	10.1016/j.bmcl.2010.10.115	Cytochrome P450 3A4	1
21074994	10.1016/j.bmcl.2010.10.115	Cytochrome P450 2C19	1
21074994	10.1016/j.bmcl.2010.10.115	Cytochrome P450 2C9	1
21074994	10.1016/j.bmcl.2010.10.115	Cytochrome P450 2D6	1
21074994	10.1016/j.bmcl.2010.10.115	Cytochrome P450 1A2	1
21074994	10.1016/j.bmcl.2010.10.115	5-hydroxytryptamine receptor 1A	1
21074994	10.1016/j.bmcl.2010.10.115	K562	1
21074994	10.1016/j.bmcl.2010.10.115	KARPAS-299	1
21074994	10.1016/j.bmcl.2010.10.115	Insulin receptor	1

Data from ChEMBL 36 via Core Engine