Compound Detail

CHEMBL5275312

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5275312
Phase	Preclinical
Structure Type	MOL
InChI Key	IHGHRSCYCGJXEZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.6

MW (Da)

4.00

ALogP

HBA

HBD

133.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BaF3 CHEMBL614524	IC50	6.69	5.925	206.0	4
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.55	6.55	281.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BaF3	IC50	=	206.0	nM	6.69	Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang...	36308779
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	281.0	nM	6.55	Inhibition of wild type rearranged during transfection kinase (unknown origin) p...	36308779
BaF3	IC50	=	2047.0	nM	5.69	Antiproliferative activity against mouse BaF3 cells expressing rearranged during...	36308779
BaF3	IC50	=	2084.0	nM	5.68	Antiproliferative activity against mouse BaF3 cells expressing rearranged during...	36308779
BaF3	IC50	=	2278.0	nM	5.64	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