Compound Detail

CHEMBL123678

Enter ChEMBL ID:

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

CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL123678
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJESXGUODSBHSK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

4.79

ALogP

HBA

HBD

89.4

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fructose-1,6-bisphosphatase 1 CHEMBL4391	IC50	6.47	6.005	340.0	2
Unchecked CHEMBL612545	IC50	6.08	6.08	830.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fructose-1,6-bisphosphatase 1	IC50	=	340.0	nM	6.47	Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosph...	12190310
Unchecked	IC50	=	830.0	nM	6.08	Inhibition of human recombinant wild type fructose-1,6-bisphosphatase (F16BP)	12190310
Unchecked	IC50	=	830.0	nM	6.08	Inhibition of human recombinant FBPase using fructose-1,6-biphosphate as substra...	22960695
Fructose-1,6-bisphosphatase 1	IC50	=	2900.0	nM	5.54	Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosph...	12190310

PubMed	DOI	Target Context	# Activities
12190310	10.1021/jm010496a	Fructose-1,6-bisphosphatase 1	4
12190310	10.1021/jm010496a	Unchecked	1
12190310	10.1021/jm010496a	Epidermal growth factor receptor	1
22960695	10.1016/j.ejmech.2012.08.004	Unchecked	1

Data from ChEMBL 36 via Core Engine