Compound Detail

CHEMBL1651053

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COc1cc2c3c(nccc3c1N)-c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1651053
Phase	Preclinical
Structure Type	MOL
InChI Key	DVXISAIJCXZAQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.3

MW (Da)

3.04

ALogP

HBA

HBD

65.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MRC5 CHEMBL614181	IC50	4.43	4.43	37000.0	2
Plasmodium falciparum CHEMBL364	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MRC5	IC50	=	37000.0	nM	4.43	Cytotoxicity against human MRC5 cells	23164712
MRC5	IC50	=	37000.0	nM	4.43	Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by...	23454511
Plasmodium falciparum	IC50	=	100000.0	nM	4.0	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCR-...	23164712

PubMed	DOI	Target Context	# Activities
20961068	10.1021/np100370g	NON-PROTEIN TARGET	3
20961068	10.1021/np100370g	AGS	1
20961068	10.1021/np100370g	SK-MES-1	1
20961068	10.1021/np100370g	J82	1
23164712	10.1016/j.bmcl.2012.10.092	Unchecked	1
23164712	10.1016/j.bmcl.2012.10.092	MRC5	1
23164712	10.1016/j.bmcl.2012.10.092	Plasmodium falciparum	1
23454511	10.1016/j.ejmech.2013.01.049	J82	1
23454511	10.1016/j.ejmech.2013.01.049	SK-MES-1	1
23454511	10.1016/j.ejmech.2013.01.049	AGS	1
23454511	10.1016/j.ejmech.2013.01.049	MRC5	1

Data from ChEMBL 36 via Core Engine