Compound Detail

CHEMBL5288582

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C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccoc5c4)nn32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5288582
Phase	Preclinical
Structure Type	MOL
InChI Key	RRDIEPDENZRYJK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

3.19

ALogP

HBA

HBD

115.6

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	6.68	6.65	210.0	2
Tyrosine-protein kinase Tec CHEMBL4246	IC50	6.62	6.62	241.4	1
Epidermal growth factor receptor CHEMBL203	IC50	6.57	6.57	271.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	210.0	nM	6.68	Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ...	36912866
Tyrosine-protein kinase Tec	IC50	=	241.4	nM	6.62	Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate ...	36912866
Tyrosine-protein kinase BTK	IC50	=	241.4	nM	6.62	Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubat...	36912866
Epidermal growth factor receptor	IC50	=	271.0	nM	6.57	Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate...	36912866

PubMed	DOI	Target Context	# Activities
36912866	10.1021/acs.jmedchem.2c01938	Tyrosine-protein kinase BTK	2
36912866	10.1021/acs.jmedchem.2c01938	Epidermal growth factor receptor	1
36912866	10.1021/acs.jmedchem.2c01938	Tyrosine-protein kinase Tec	1

Data from ChEMBL 36 via Core Engine