Compound Detail

CHEMBL3358210

Enter ChEMBL ID:

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

OCc1csc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358210
Phase	Preclinical
Structure Type	MOL
InChI Key	UYGMKSKKGSUAHB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

164.2

MW (Da)

2.39

ALogP

HBA

HBD

20.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 2.97

IC50 1 meas. best 4.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	IC50	4.43	4.43	37000.0	1
Unchecked CHEMBL612545	EC50	2.97	2.685	1080000.0	2
U-251 CHEMBL615022	EC50	2.91	2.91	1240000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	IC50	=	37000.0	nM	4.43	Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum...	25458499
Unchecked	EC50	=	1080000.0	nM	2.97	Cytotoxicity against human IN1760 cells assessed as decrease in cell proliferati...	28256372
U-251	EC50	=	1240000.0	nM	2.91	Cytotoxicity against human U251 cells assessed as decrease in cell proliferation...	28256372
Unchecked	EC50	=	3990000.0	nM	2.4	Cytotoxicity against human IN1528 cells assessed as decrease in cell proliferati...	28256372

PubMed	DOI	Target Context	# Activities
28256372	10.1016/j.bmcl.2017.02.033	Unchecked	4
25458499	10.1016/j.bmc.2014.10.001	Cytochrome P450 2A6	2
28256372	10.1016/j.bmcl.2017.02.033	U-251	1

Data from ChEMBL 36 via Core Engine