Compound Detail

CHEMBL3099279

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CCCCCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099279
Phase	Preclinical
Structure Type	MOL
InChI Key	DWNAIXGVSUHJJI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.3

MW (Da)

0.94

ALogP

HBA

HBD

147.3

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl diphosphate synthase CHEMBL5831	IC50	7.41	7.41	39.0	2
Unchecked CHEMBL612545	IC50	7.41	7.41	39.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl diphosphate synthase	IC50	=	39.0	nM	7.41	Inhibition of Toxoplasma gondii FPPS	24300918
Farnesyl diphosphate synthase	IC50	=	39.0	nM	7.41	Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 m...	31296439
Unchecked	IC50	=	39.0	nM	7.41	Inhibition of Toxoplasma gondii FPPS incubated for 30 mins by scintillation coun...	34894691

PubMed	DOI	Target Context	# Activities
24300918	10.1016/j.bmc.2013.11.010	Vero	2
31296439	10.1016/j.bmc.2019.07.004	Farnesyl diphosphate synthase	2
24300918	10.1016/j.bmc.2013.11.010	ADMET	1
24300918	10.1016/j.bmc.2013.11.010	Unchecked	1
24300918	10.1016/j.bmc.2013.11.010	Trypanosoma cruzi	1
24300918	10.1016/j.bmc.2013.11.010	Toxoplasma gondii	1
24300918	10.1016/j.bmc.2013.11.010	Farnesyl diphosphate synthase	1
31296439	10.1016/j.bmc.2019.07.004	Trypanosoma cruzi	1
31296439	10.1016/j.bmc.2019.07.004	Toxoplasma gondii	1
34894691	10.1021/acs.jmedchem.1c01569	Unchecked	1

Data from ChEMBL 36 via Core Engine