Compound Detail

CHEMBL2387269

Enter ChEMBL ID:

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

CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2387269
Phase	Preclinical
Structure Type	MOL
InChI Key	BVRPZXMKYBDROK-UHFFFAOYSA-N
Parent Compound	CHEMBL3040038
Active Moiety	CHEMBL3040038

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

2.07

ALogP

HBA

HBD

133.6

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939	IC50	8.34	8.34	4.6	1
Plasmodium falciparum CHEMBL364	IC50	8.34	7.795	4.6	2

Parameter	Value	Units	Species
F	46.0	%	Rattus norvegicus
T1/2	7.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	4.6	nM	8.34	Antiplasmodial activity against wild type Plasmodium falciparum TM4 by [3H]-hypo...	23587422
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	4.6	nM	8.34	Inhibition of Plasmodium falciparum DHFR	29111368
Plasmodium falciparum	IC50	=	56.0	nM	7.25	Antiplasmodial activity against Plasmodium falciparum VS/1 expressing DHFR quadr...	23587422

PubMed	DOI	Target Context	# Activities
23587422	10.1016/j.bmcl.2013.03.067	Plasmodium falciparum	3
23587422	10.1016/j.bmcl.2013.03.067	Rattus norvegicus	2
23927658	10.1021/jm400325j	Plasmodium berghei	1
23927658	10.1021/jm400325j	Plasmodium falciparum	1
23927658	10.1021/jm400325j	Plasmodium yoelii	1
29111368	10.1016/j.bmc.2017.10.017	Bifunctional dihydrofolate reductase-thymidylate synthase	1

Data from ChEMBL 36 via Core Engine