Compound Detail

CHEMBL5268304

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CCN1CCN(c2cnc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N)cc3)cc2C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5268304
Phase	Preclinical
Structure Type	MOL
InChI Key	OHJALAKEKQPFSX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.6

MW (Da)

2.95

ALogP

HBA

HBD

105.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MV4-11 CHEMBL613835	IC50	7.51	7.51	31.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.29	7.14	51.0	2
MOLM-13 CHEMBL3706572	IC50	6.64	6.64	230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MV4-11	IC50	=	31.0	nM	7.51	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	36638621
Receptor-type tyrosine-protein kinase FLT3	IC50	=	51.0	nM	7.29	Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated fo...	36638621
Receptor-type tyrosine-protein kinase FLT3	IC50	=	102.0	nM	6.99	Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1...	36638621
MOLM-13	IC50	=	230.0	nM	6.64	Antiproliferative activity against human MOLM-13 cells assessed as inhibition of...	36638621

PubMed	DOI	Target Context	# Activities
36638621	10.1016/j.bmc.2023.117155	Receptor-type tyrosine-protein kinase FLT3	2
36638621	10.1016/j.bmc.2023.117155	MV4-11	1
36638621	10.1016/j.bmc.2023.117155	MOLM-13	1

Data from ChEMBL 36 via Core Engine