Compound Detail

CHEMBL5274689

Enter ChEMBL ID:

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

COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCC4)cc3)c2cc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5274689
Phase	Preclinical
Structure Type	MOL
InChI Key	FBFXRBXZLVDCBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

4.28

ALogP

HBA

HBD

133.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BaF3 CHEMBL614524	IC50	6.82	5.8475	153.0	4
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.77	6.77	169.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BaF3	IC50	=	153.0	nM	6.82	Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang...	36308779
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	169.0	nM	6.77	Inhibition of wild type rearranged during transfection kinase (unknown origin) p...	36308779
BaF3	IC50	=	1026.0	nM	5.99	Antiproliferative activity against mouse BaF3 cells expressing rearranged during...	36308779
BaF3	IC50	=	3611.0	nM	5.44	Antiproliferative activity against mouse BaF3 cells expressing rearranged during...	36308779
BaF3	IC50	=	7278.0	nM	5.14	Antiproliferative activity against mouse BaF3 cells expressing rearranged during...	36308779

PubMed	DOI	Target Context	# Activities
36308779	10.1016/j.ejmech.2022.114862	BaF3	5
36308779	10.1016/j.ejmech.2022.114862	Proto-oncogene tyrosine-protein kinase receptor Ret	1

Data from ChEMBL 36 via Core Engine