Compound Detail

CHEMBL355322

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COc1cccc(-c2cn(C3CCN(CC(N)=O)C3)c3ncnc(N)c23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL355322
Phase	Preclinical
Structure Type	MOL
InChI Key	SRVDBASMNUCPHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

1.42

ALogP

HBA

HBD

112.3

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.42	7.42	38.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.36	6.36	440.0	1
Tyrosine-protein kinase ABL CHEMBL2111414	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	38.0	nM	7.42	Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine...	11277536
Epidermal growth factor receptor	IC50	=	440.0	nM	6.36	Concentration required for inhibition of epidermal growth factor receptor (EGF-R...	11277536
Tyrosine-protein kinase ABL	IC50	=	700.0	nM	6.16	Concentration required for inhibition of v-Abl receptor by tyrosine kinase enzym...	11277536

PubMed	DOI	Target Context	# Activities
11277536	10.1016/s0960-894x(01)00080-4	Proto-oncogene tyrosine-protein kinase Src	2
11277536	10.1016/s0960-894x(01)00080-4	Epidermal growth factor receptor	1
11277536	10.1016/s0960-894x(01)00080-4	Tyrosine-protein kinase ABL	1

Data from ChEMBL 36 via Core Engine