Compound Detail

CHEMBL3932338

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CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3932338
Phase	Preclinical
Structure Type	MOL
InChI Key	HJAUUHMYFPHMCT-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

483.6

MW (Da)

4.06

ALogP

HBA

HBD

102.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.92	8.46	1.2	5
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	8.89	8.89	1.3	1
Tyrosine-protein kinase Tec CHEMBL4246	IC50	8.44	8.44	3.6	1
Tyrosine-protein kinase TXK CHEMBL4367	IC50	7.47	7.47	34.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.58	5.58	2613.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	1.2	nM	8.92	Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ...	36912866
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	1.3	nM	8.89	Inhibition of human BMX preincubated for 1 hrs followed by substrate addition an...	36912866
Tyrosine-protein kinase BTK	IC50	=	3.0	nM	8.52	Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ...	-
Tyrosine-protein kinase BTK	IC50	=	3.0	nM	8.52	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Tyrosine-protein kinase BTK	IC50	=	3.0	nM	8.52	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Tyrosine-protein kinase Tec	IC50	=	3.6	nM	8.44	Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate ...	36912866
Tyrosine-protein kinase BTK	IC50	=	15.1	nM	7.82	Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubat...	36912866
Tyrosine-protein kinase TXK	IC50	=	34.0	nM	7.47	Inhibition of human TXK preincubated for 1 hrs followed by substrate addition an...	36912866
Epidermal growth factor receptor	IC50	=	2613.0	nM	5.58	Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate...	36912866

PubMed	DOI	Target Context	# Activities
36912866	10.1021/acs.jmedchem.2c01938	Unchecked	3
36912866	10.1021/acs.jmedchem.2c01938	Tyrosine-protein kinase BTK	2
36912866	10.1021/acs.jmedchem.2c01938	Epidermal growth factor receptor	2
36912866	10.1021/acs.jmedchem.2c01938	Tyrosine-protein kinase Tec	1
36912866	10.1021/acs.jmedchem.2c01938	Tyrosine-protein kinase TXK	1
36912866	10.1021/acs.jmedchem.2c01938	Cytoplasmic tyrosine-protein kinase BMX	1

Data from ChEMBL 36 via Core Engine