Compound Detail

CHEMBL3647973

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C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3647973
Phase	Preclinical
Structure Type	MOL
InChI Key	KALPRSFUZYGTNU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

4.22

ALogP

HBA

HBD

99.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.24	8.5967	0.6	6
Epidermal growth factor receptor CHEMBL203	IC50	7.21	7.21	60.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.58	nM	9.24	Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity ...	-
Tyrosine-protein kinase BTK	IC50	=	3.1	nM	8.51	HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as...	-
Tyrosine-protein kinase BTK	IC50	=	3.1	nM	8.51	In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ...	-
Tyrosine-protein kinase BTK	IC50	=	3.6	nM	8.44	In Vitro Inhibition Assay: Measurements were performed in a reaction volume of 5...	-
Tyrosine-protein kinase BTK	IC50	=	3.6	nM	8.44	Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity ...	-
Tyrosine-protein kinase BTK	IC50	=	3.6	nM	8.44	Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Btk kinase...	-
Epidermal growth factor receptor	IC50	=	60.9	nM	7.21	HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as...	-
Epidermal growth factor receptor	IC50	=	60.9	nM	7.21	In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ...	-

Data from ChEMBL 36 via Core Engine