Compound Detail

CHEMBL4745935

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C=CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4745935
Phase	Preclinical
Structure Type	MOL
InChI Key	HCWYTVLYULMQKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.4

MW (Da)

4.80

ALogP

HBA

HBD

93.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.46

EC50 1 meas. best 6.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.46	8.46	3.5	1
Unchecked CHEMBL612545	EC50	6.95	6.95	112.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.8	6.8	159.0	1

Parameter	Value	Units	Species
T1/2	0.4	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	3.5	nM	8.46	Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed...	32527559
Unchecked	EC50	=	112.0	nM	6.95	Inhibition of anti-human alphaIgM-stimulated MIP1beta production in human Ramos ...	32527559
Epidermal growth factor receptor	IC50	=	159.0	nM	6.8	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	No relevant target	1
32527559	10.1016/j.bmcl.2020.127261	ADMET	1

Data from ChEMBL 36 via Core Engine