Compound Detail

CHEMBL5207533

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C[C@H]1CC[C@@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5207533
Phase	Preclinical
Structure Type	MOL
InChI Key	BBUVDDPUURMFOX-MAEOIBBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.6

MW (Da)

3.75

ALogP

HBA

HBD

109.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 9.0

Kd 3 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	9.0	9.0	1.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	9.0	8.8	1.0	3
Cyclin-dependent kinase 4 CHEMBL331	IC50	8.52	8.52	3.0	1
Cyclin-dependent kinase 6 CHEMBL2508	IC50	8.1	8.1	8.0	1
MV4-11 CHEMBL613835	IC50	8.05	7.9	9.0	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.43	6.43	375.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.0	nM	9.0	Inhibition of FLT3 (unknown origin)	33719439
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1.0	nM	9.0	Binding affinity to FLT3-D835Y mutant (unknown origin) assessed as dissociation ...	33719439
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1.0	nM	9.0	Binding affinity to FLT3-D835H mutant (unknown origin) assessed as dissociation ...	33719439
Cyclin-dependent kinase 4	IC50	=	3.0	nM	8.52	Inhibition of CDK4 (unknown origin)	33719439
Receptor-type tyrosine-protein kinase FLT3	Kd	=	4.0	nM	8.4	Inhibition of FLT3-ITD (unknown origin)	33719439
Cyclin-dependent kinase 6	IC50	=	8.0	nM	8.1	Inhibition of CDK6 (unknown origin)	33719439
MV4-11	IC50	=	9.0	nM	8.05	Cytotoxicity against human MV4-11 cells expressing FLT3-D835V incubated for 72 h...	33719439
MV4-11	IC50	=	18.0	nM	7.75	Cytotoxicity against human MV4-11 cells incubated for 72 hrs	33719439
Cyclin-dependent kinase 2	IC50	=	375.0	nM	6.43	Inhibition of CDK2 (unknown origin)	33719439

PubMed	DOI	Target Context	# Activities
33719439	10.1021/acs.jmedchem.0c01851	Receptor-type tyrosine-protein kinase FLT3	4
33719439	10.1021/acs.jmedchem.0c01851	MV4-11	2
33719439	10.1021/acs.jmedchem.0c01851	Cyclin-dependent kinase 4	1
33719439	10.1021/acs.jmedchem.0c01851	Cyclin-dependent kinase 6	1
33719439	10.1021/acs.jmedchem.0c01851	Cyclin-dependent kinase 2	1

Data from ChEMBL 36 via Core Engine