Compound Detail

CHEMBL3261882

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CC(C)=CCC/C(C)=C/COCCOC1C2CC3CC(C2)CC1C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3261882
Phase	Preclinical
Structure Type	MOL
InChI Key	SEEWRLRJRPDVJK-REZTVBANSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.5

MW (Da)

5.54

ALogP

HBA

HBD

18.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.38	5.38	4200.0	1
Escherichia coli CHEMBL354	IC50	4.82	4.82	15000.0	1
Plasmodium falciparum CHEMBL364	IC50	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4200.0	nM	5.38	Inhibition of Escherichia coli N-terminal strep-tagged MenA expressed in Escheri...	24568559
Escherichia coli	IC50	=	15000.0	nM	4.82	Induction of collapse in deltapH in Escherichia coli inverted membrane vesicles ...	24568559
Plasmodium falciparum	IC50	=	24000.0	nM	4.62	Antimicrobial activity against Plasmodium falciparum 3D7 by intraerythrocytic as...	24568559

PubMed	DOI	Target Context	# Activities
24568559	10.1021/jm500131s	Mycolicibacterium smegmatis	3
24568559	10.1021/jm500131s	Unchecked	3
24568559	10.1021/jm500131s	Escherichia coli	2
24568559	10.1021/jm500131s	Mycobacterium tuberculosis	1
24568559	10.1021/jm500131s	Staphylococcus aureus	1
24568559	10.1021/jm500131s	Bacillus subtilis	1
24568559	10.1021/jm500131s	Saccharomyces cerevisiae	1
24568559	10.1021/jm500131s	Candida albicans	1
24568559	10.1021/jm500131s	Plasmodium falciparum	1
24568559	10.1021/jm500131s	MCF7	1

Data from ChEMBL 36 via Core Engine