Compound Detail

CHEMBL5291435

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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5291435
Phase	Preclinical
Structure Type	MOL
InChI Key	XLZSJJOKIGHAHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.8

MW (Da)

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Molecular Formula	C23H26BClN6O3
MW	480.77

IC50 4 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ALK tyrosine kinase receptor CHEMBL4247	IC50	7.68	7.3833	21.1	3
NCI-H2228 CHEMBL1075536	IC50	6.08	6.08	825.4	1

Parameter	Value	Units	Species
CL	7.8	mL.min-1.g-1	Homo sapiens
CL	31.9	mL.min-1.g-1	Mus musculus
T1/2	2.967	hr	Homo sapiens
T1/2	0.725	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ALK tyrosine kinase receptor	IC50	=	21.1	nM	7.68	Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058...	36332597
ALK tyrosine kinase receptor	IC50	=	43.8	nM	7.36	Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r...	36332597
ALK tyrosine kinase receptor	IC50	=	77.2	nM	7.11	Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r...	36332597
NCI-H2228	IC50	=	825.4	nM	6.08	Antiproliferative activity against human NCI-H2228 cells assessed as reduction i...	36332597

PubMed	DOI	Target Context	# Activities
36332597	10.1016/j.bmc.2022.117071	ADMET	6
36332597	10.1016/j.bmc.2022.117071	ALK tyrosine kinase receptor	4
36332597	10.1016/j.bmc.2022.117071	NCI-H2228	1

Data from ChEMBL 36 via Core Engine