Compound Detail

CHEMBL4460779

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CCCCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4460779
Phase	Preclinical
Structure Type	MOL
InChI Key	PTZUSRHURJXIOB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.3

MW (Da)

2.31

ALogP

HBA

HBD

127.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl diphosphate synthase CHEMBL4752	IC50	7.47	7.47	34.0	1
Farnesyl diphosphate synthase CHEMBL5831	IC50	7.29	7.29	51.0	1
Unchecked CHEMBL612545	IC50	7.22	7.22	60.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl diphosphate synthase	IC50	=	34.0	nM	7.47	Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 m...	31296439
Farnesyl diphosphate synthase	IC50	=	51.0	nM	7.29	Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 m...	31296439
Unchecked	IC50	=	60.0	nM	7.22	Inhibition of Toxoplasma gondii FPPS incubated for 30 mins by scintillation coun...	34894691

PubMed	DOI	Target Context	# Activities
31296439	10.1016/j.bmc.2019.07.004	Farnesyl diphosphate synthase	2
31296439	10.1016/j.bmc.2019.07.004	Trypanosoma cruzi	1
31296439	10.1016/j.bmc.2019.07.004	Toxoplasma gondii	1
31296439	10.1016/j.bmc.2019.07.004	Vero	1
34894691	10.1021/acs.jmedchem.1c01569	Unchecked	1

Data from ChEMBL 36 via Core Engine