Compound Detail

CHEMBL3824228

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CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3824228
Phase	Preclinical
Structure Type	MOL
InChI Key	DPZGKYJHTOSMIA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.6

MW (Da)

3.45

ALogP

HBA

HBD

114.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.26

EC50 1 meas. best 5.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.26	7.26	55.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.26	7.205	55.0	2
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	6.26	6.26	550.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.26	6.26	550.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.26	6.26	550.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	6.26	6.26	550.0	1
Tyrosine-protein kinase FRK CHEMBL4223	IC50	6.26	6.26	550.0	1
Protein-tyrosine kinase 6 CHEMBL4601	IC50	6.26	6.26	550.0	1
MDA-MB-231 CHEMBL400	EC50	5.45	5.45	3570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lck	IC50	=	55.0	nM	7.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	55.0	nM	7.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	71.0	nM	7.15	Inhibition of C-terminal His-tagged full length human SRC expressed in insect ce...	27115835
Tyrosine-protein kinase Blk	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Protein-tyrosine kinase 6	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Tyrosine-protein kinase FRK	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Tyrosine-protein kinase Fyn	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Tyrosine-protein kinase HCK	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
Tyrosine-protein kinase Lyn	IC50	=	550.0	nM	6.26	Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ...	-
MDA-MB-231	EC50	=	3570.0	nM	5.45	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	27115835

PubMed	DOI	Target Context	# Activities
27115835	10.1021/acs.jmedchem.6b00065	Tyrosine-protein kinase ABL1	1
27115835	10.1021/acs.jmedchem.6b00065	Proto-oncogene tyrosine-protein kinase Src	1
27115835	10.1021/acs.jmedchem.6b00065	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine