Compound Detail

CHEMBL4794213

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COCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4794213
Phase	Preclinical
Structure Type	MOL
InChI Key	LALIRRMNYUKDAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

4.27

ALogP

HBA

HBD

111.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.02

EC50 1 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.02	9.02	1.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.92	7.92	12.0	1
Unchecked CHEMBL612545	EC50	7.92	7.92	12.0	1

Parameter	Value	Units	Species
t1/2	-	-	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.96	nM	9.02	Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed...	32527559
Unchecked	EC50	=	12.0	nM	7.92	Inhibition of anti-human alphaIgM-stimulated MIP1beta production in human Ramos ...	32527559
Epidermal growth factor receptor	IC50	=	12.0	nM	7.92	Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluore...	32527559

PubMed	DOI	Target Context	# Activities
32527559	10.1016/j.bmcl.2020.127261	Unchecked	2
32527559	10.1016/j.bmcl.2020.127261	Epidermal growth factor receptor	1
32527559	10.1016/j.bmcl.2020.127261	Tyrosine-protein kinase BTK	1
32527559	10.1016/j.bmcl.2020.127261	Blood	1
32527559	10.1016/j.bmcl.2020.127261	No relevant target	1
32527559	10.1016/j.bmcl.2020.127261	ADMET	1

Data from ChEMBL 36 via Core Engine