Compound Detail

CHEMBL144875

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COc1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL144875
Phase	Preclinical
Structure Type	MOL
InChI Key	DCQKLFNXEZZNBG-XBXARRHUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.3

MW (Da)

3.88

ALogP

HBA

HBD

35.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	5.68	5.68	2090.0	2
ADMET CHEMBL612558	IC50	5.28	5.28	5300.0	1
Leishmania donovani CHEMBL367	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	2090.0	nM	5.68	In vitro antimalarial activity against chloroquine-resistant Plasmodium falcipar...	8544179
Plasmodium falciparum	IC50	=	2100.0	nM	5.68	In vitro antimalarial activity against chloroquine-sensitive Plasmodium falcipar...	8544179
ADMET	IC50	=	5300.0	nM	5.28	Inhibitory activity against phytohemagglutininin A-induced proliferation of huma...	9822551
Leishmania donovani	IC50	=	16000.0	nM	4.8	Tested in vitro for anti-leishmanial activity against Leishmania donovani	9822551

PubMed	DOI	Target Context	# Activities
8544179	10.1021/jm00026a010	Plasmodium falciparum	2
8544179	10.1021/jm00026a010	Unchecked	1
9822551	10.1021/jm980410m	Leishmania donovani	1
9822551	10.1021/jm980410m	ADMET	1

Data from ChEMBL 36 via Core Engine