Compound Detail

CHEMBL493443

Enter ChEMBL ID:

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

CCCCCCCCCCOc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL493443
Phase	Preclinical
Structure Type	MOL
InChI Key	MHLLAPRPDYGFFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.4

MW (Da)

3.75

ALogP

HBA

HBD

144.5

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Geranylgeranyl pyrophosphate synthase CHEMBL4769	IC50	6.23	6.22	590.0	3
Unchecked CHEMBL612545	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Geranylgeranyl pyrophosphate synthase	IC50	=	590.0	nM	6.23	Inhibition of human recombinant geranylgeranyl diphosphate synthase	18800762
Geranylgeranyl pyrophosphate synthase	IC50	=	590.0	nM	6.23	Inhibition of human GGPPS	30730737
Geranylgeranyl pyrophosphate synthase	IC50	=	630.96	nM	6.2	Inhibition of human recombinant geranylgeranyl diphosphate synthase	18800762
Unchecked	IC50	=	11000.0	nM	4.96	Inhibition of Escherichia coli OPPS using IPP as substrate	30730737

PubMed	DOI	Target Context	# Activities
18800762	10.1021/jm800325y	Geranylgeranyl pyrophosphate synthase	2
30730737	10.1021/acs.jmedchem.8b01878	Geranylgeranyl pyrophosphate synthase	1
30730737	10.1021/acs.jmedchem.8b01878	Unchecked	1
30730737	10.1021/acs.jmedchem.8b01878	Farnesyl pyrophosphate synthase	1

Data from ChEMBL 36 via Core Engine