Compound Detail

CHEMBL4542001

Enter ChEMBL ID:

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

CCOC(=O)CCCOc1ccccc1CCc1nc(N)nc(N)c1-c1ccccc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4542001
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYWYQIHMYZSOQV-UHFFFAOYSA-N
Parent Compound	CHEMBL4597863
Active Moiety	CHEMBL4597863

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

3.82

ALogP

HBA

HBD

113.3

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.93

IC50 1 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.93	8.205	1.2	2
Dihydrofolate reductase CHEMBL202	Ki	7.49	7.49	32.4	1
Plasmodium falciparum CHEMBL364	IC50	5.9	5.9	1250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.17	nM	8.93	Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas...	31685330
Dihydrofolate reductase	Ki	=	32.43	nM	7.49	Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ...	31685330
Unchecked	Ki	=	33.32	nM	7.48	Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59...	31685330
Plasmodium falciparum	IC50	=	1250.0	nM	5.9	Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er...	31685330

PubMed	DOI	Target Context	# Activities
31685330	10.1016/j.bmc.2019.115158	Unchecked	9
31685330	10.1016/j.bmc.2019.115158	Plasmodium falciparum	4
31685330	10.1016/j.bmc.2019.115158	Dihydrofolate reductase	1
31685330	10.1016/j.bmc.2019.115158	Vero	1

Data from ChEMBL 36 via Core Engine