Compound Detail

CHEMBL4788169

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CC1(C)C(Cc2ccccc2)C(=[N+]2CCCC2)C=CN1Cc1ccc(Cl)cc1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4788169
Phase	Preclinical
Structure Type	MOL
InChI Key	VIWGYFAOMXSEPA-UHFFFAOYSA-M
Parent Compound	CHEMBL4803714
Active Moiety	CHEMBL4803714

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.0

MW (Da)

5.55

ALogP

HBA

HBD

6.2

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.52	7.52	30.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.92	6.92	120.0	1
L6 CHEMBL614793	IC50	4.42	4.42	37940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	30.0	nM	7.52	Antiplasmodial activity against Plasmodium falciparum NF54 erythrocytic stages a...	33148495
Trypanosoma brucei rhodesiense	IC50	=	120.0	nM	6.92	Trypanocidal activity against Trypanosoma brucei rhodesiense STIB900 incubated f...	33148495
L6	IC50	=	37940.0	nM	4.42	Cytotoxicity against rat L6 cells after 70 hrs by Alamar blue assay	33148495

PubMed	DOI	Target Context	# Activities
33148495	10.1016/j.ejmech.2020.112969	Unchecked	2
33148495	10.1016/j.ejmech.2020.112969	Plasmodium falciparum	1
33148495	10.1016/j.ejmech.2020.112969	Trypanosoma brucei rhodesiense	1
33148495	10.1016/j.ejmech.2020.112969	L6	1
33148495	10.1016/j.ejmech.2020.112969	Staphylococcus aureus	1
33148495	10.1016/j.ejmech.2020.112969	Staphylococcus epidermidis	1
33148495	10.1016/j.ejmech.2020.112969	Escherichia coli	1
33148495	10.1016/j.ejmech.2020.112969	Pseudomonas aeruginosa	1
33148495	10.1016/j.ejmech.2020.112969	Candida albicans	1

Data from ChEMBL 36 via Core Engine