Compound Detail

CHEMBL406087

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CCCCNCC(P(=O)(O)O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL406087
Phase	Preclinical
Structure Type	MOL
InChI Key	HFKAJGBERMPCOS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.1

MW (Da)

0.06

ALogP

HBA

HBD

127.1

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl diphosphate synthase CHEMBL5831	IC50	6.69	6.69	206.0	1
Farnesyl diphosphate synthase CHEMBL4752	IC50	5.64	5.64	2280.0	1
Trypanosoma cruzi CHEMBL368	IC50	5.32	5.32	4800.0	1
Farnesyl synthetase, putative CHEMBL5833	IC50	5.05	5.05	8960.0	1
Toxoplasma gondii CHEMBL612888	IC50	4.31	4.31	48670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl diphosphate synthase	IC50	=	206.0	nM	6.69	Inhibition of Toxoplasma gondii FPPS	18096393
Farnesyl diphosphate synthase	IC50	=	2280.0	nM	5.64	Inhibition of Trypanosoma cruzi FPPS	18096393
Trypanosoma cruzi	IC50	=	4800.0	nM	5.32	Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells	18096393
Farnesyl synthetase, putative	IC50	=	8960.0	nM	5.05	Inhibition of Trypanosoma cruzi SPPS	18096393
Toxoplasma gondii	IC50	=	48670.0	nM	4.31	Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells	18096393

PubMed	DOI	Target Context	# Activities
18096393	10.1016/j.bmc.2007.12.010	Farnesyl diphosphate synthase	2
18096393	10.1016/j.bmc.2007.12.010	Toxoplasma gondii	1
18096393	10.1016/j.bmc.2007.12.010	Trypanosoma cruzi	1
18096393	10.1016/j.bmc.2007.12.010	Farnesyl synthetase, putative	1

Data from ChEMBL 36 via Core Engine