Compound Detail

CHEMBL5282607

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COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NCC4CCCO4)cc3)c2cc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5282607
Phase	Preclinical
Structure Type	MOL
InChI Key	RTKOXUOMKGCIJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

516.6

MW (Da)

3.52

ALogP

HBA

HBD

142.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.97	5.97	1063.0	1
BaF3 CHEMBL614524	IC50	5.93	5.28	1161.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	1063.0	nM	5.97	Inhibition of wild type rearranged during transfection kinase (unknown origin) p...	36308779
BaF3	IC50	=	1161.0	nM	5.93	Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang...	36308779
BaF3	IC50	=	6912.0	nM	5.16	Antiproliferative activity against mouse BaF3 cells expressing rearranged during...	36308779
BaF3	IC50	=	9509.0	nM	5.02	Antiproliferative activity against mouse BaF3 cells expressing rearranged during...	36308779
BaF3	IC50	=	9682.0	nM	5.01	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