Compound Detail

CHEMBL549325

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL549325
Phase	Preclinical
Structure Type	MOL
InChI Key	XPLPXCULVJQDJG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.6

MW (Da)

3.55

ALogP

HBA

HBD

93.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939	IC50	4.45	4.45	35500.0	1
Unchecked CHEMBL612545	IC50	4.45	4.33	35500.0	3
Cysteine protease falcipain-2 CHEMBL5801	IC50	4.27	4.27	54200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	35500.0	nM	4.45	Inhibition of Plasmodium falciparum DHFR assessed as oxidation of NADPH to NADP+...	22192590
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	35500.0	nM	4.45	Inhibition of Plasmodium falciparum DHFR	29111368
Unchecked	IC50	=	54200.0	nM	4.27	Inhibition of Plasmodium falciparum recombinant falcipain-2 by microtiter plate ...	19586036
Unchecked	IC50	=	54200.0	nM	4.27	Inhibition of Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate...	22192590
Cysteine protease falcipain-2	IC50	=	54200.0	nM	4.27	Inhibition of Plasmodium falciparum FP2	29111368

PubMed	DOI	Target Context	# Activities
22192590	10.1016/j.bmcl.2011.12.011	Unchecked	4
19586036	10.1021/jm801622x	Unchecked	2
29111368	10.1016/j.bmc.2017.10.017	Cysteine protease falcipain-2	1
29111368	10.1016/j.bmc.2017.10.017	Bifunctional dihydrofolate reductase-thymidylate synthase	1

Data from ChEMBL 36 via Core Engine