Compound Detail

CHEMBL196631

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O=P(O)(O)C(O)(Cc1cccc(C(F)(F)F)c1)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL196631
Phase	Preclinical
Structure Type	MOL
InChI Key	XIHGOIDVGIFUKZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.1

MW (Da)

1.25

ALogP

HBA

HBD

135.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.2	6.185	631.0	2
Plasmodium falciparum CHEMBL364	IC50	5.42	5.41	3800.0	2
Vacuolar-type proton translocating pyrophosphatase 1 CHEMBL4386	IC50	4.76	4.76	17300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	630.96	nM	6.2	Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr...	19053772
Unchecked	IC50	=	680.0	nM	6.17	Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr...	19053772
Plasmodium falciparum	IC50	=	3800.0	nM	5.42	Growth inhibition of Plasmodium falciparum	19053772
Plasmodium falciparum	IC50	=	3981.07	nM	5.4	Growth inhibition of Plasmodium falciparum	19053772
Vacuolar-type proton translocating pyrophosphatase 1	IC50	=	17300.0	nM	4.76	Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex...	16162013

PubMed	DOI	Target Context	# Activities
17149863	10.1021/jm060492b	Escherichia coli	3
16162013	10.1021/jm058220g	Vacuolar-type proton translocating pyrophosphatase 1	2
19053772	10.1021/jm8009074	Unchecked	2
19053772	10.1021/jm8009074	Plasmodium falciparum	2
16162013	10.1021/jm058220g	KB	1

Data from ChEMBL 36 via Core Engine