Compound Detail

CHEMBL405827

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CC(C)(C)NCC(P(=O)(O)O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL405827
Phase	Preclinical
Structure Type	MOL
InChI Key	XGRIOZQTBVXIFW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.1

MW (Da)

0.06

ALogP

HBA

HBD

127.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl diphosphate synthase CHEMBL5831	IC50	6.54	6.54	286.0	1
Farnesyl diphosphate synthase CHEMBL4752	IC50	5.92	5.92	1210.0	1
Trypanosoma cruzi CHEMBL368	IC50	5.0	5.0	10000.0	1
Toxoplasma gondii CHEMBL612888	IC50	4.37	4.37	42840.0	1
Farnesyl synthetase, putative CHEMBL5833	IC50	4.22	4.22	59800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl diphosphate synthase	IC50	=	286.0	nM	6.54	Inhibition of Toxoplasma gondii FPPS	18096393
Farnesyl diphosphate synthase	IC50	=	1210.0	nM	5.92	Inhibition of Trypanosoma cruzi FPPS	18096393
Trypanosoma cruzi	IC50	=	10000.0	nM	5.0	Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells	18096393
Toxoplasma gondii	IC50	=	42840.0	nM	4.37	Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells	18096393
Farnesyl synthetase, putative	IC50	=	59800.0	nM	4.22	Inhibition of Trypanosoma cruzi SPPS	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