Compound Detail

CHEMBL3687193

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CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1N[C@H]1CC[C@H](O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3687193
Phase	Preclinical
Structure Type	MOL
InChI Key	WUHUVNHISHTUAK-JKIUYZKVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

566.8

MW (Da)

2.82

ALogP

HBA

HBD

132.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EML4-ALK CHEMBL3883330	IC50	9.43	8.725	0.4	2
ALK tyrosine kinase receptor CHEMBL4247	IC50	9.43	9.43	0.4	1
Unchecked CHEMBL612545	IC50	9.43	9.43	0.4	1
BaF3 CHEMBL614524	IC50	8.02	8.02	9.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	0.37	nM	9.43	Inhibition Assay: A recombinant retrovirus was created from expression plasmid F...	-
Unchecked	IC50	=	0.37	nM	9.43	Inhibition of EML4-fused ALK variant 1 (unknown origin) expressed in mouse BAF3 ...	30878193
EML4-ALK	IC50	=	0.37	nM	9.43	Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e...	-
BaF3	IC50	=	9.5	nM	8.02	Antiproliferative activity against mouse BAF3 cells expressing EML4-fused ALK va...	30878193
EML4-ALK	IC50	=	9.5	nM	8.02	Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e...	-

PubMed	DOI	Target Context	# Activities
30878193	10.1016/j.bmc.2019.03.018	No relevant target	2
30878193	10.1016/j.bmc.2019.03.018	Unchecked	1
30878193	10.1016/j.bmc.2019.03.018	BaF3	1
30878193	10.1016/j.bmc.2019.03.018	NIH3T3	1
30878193	10.1016/j.bmc.2019.03.018	ADMET	1

Data from ChEMBL 36 via Core Engine