Compound Detail

CHEMBL363332

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL363332
Phase	Preclinical
Structure Type	MOL
InChI Key	FFGIBLYMAQEJFJ-UHFFFAOYSA-N

NCI-176327

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

4.32

ALogP

HBA

HBD

53.1

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.62

Ki 1 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2D6 CHEMBL289	IC50	5.62	5.62	2400.0	1
Unchecked CHEMBL612545	Ki	4.96	4.96	11000.0	1
Unchecked CHEMBL612545	IC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2D6	IC50	=	2400.0	nM	5.62	Inhibitory concentration against cytochrome P450 2D6	15481972
Unchecked	Ki	=	11000.0	nM	4.96	Inhibition of Escherichia coli DdlB	19053785
Unchecked	IC50	=	70000.0	nM	4.16	Inhibition of Escherichia coli DdlB assessed as residual activity of the enzyme ...	21831641

PubMed	DOI	Target Context	# Activities
19053785	10.1021/jm800726b	Escherichia coli	2
19053785	10.1021/jm800726b	Unchecked	2
21831641	10.1016/j.bmc.2011.07.020	Escherichia coli	2
21831641	10.1016/j.bmc.2011.07.020	Staphylococcus aureus	2
15481972	10.1021/jm049934e	Cytochrome P450 2D6	1
19053785	10.1021/jm800726b	Staphylococcus aureus	1
21831641	10.1016/j.bmc.2011.07.020	Unchecked	1

Data from ChEMBL 36 via Core Engine