Compound Detail

CHEMBL219271

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O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL219271
Phase	Preclinical
Structure Type	MOL
InChI Key	GNROOOCUIUTCOJ-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

5.04

ALogP

HBA

HBD

116.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.54	7.26	29.0	2
MM96L CHEMBL614170	IC50	6.48	6.48	330.0	1
ADMET CHEMBL612558	IC50	5.66	5.66	2200.0	1
NFF CHEMBL614198	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	29.0	nM	7.54	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in...	18212103
Plasmodium falciparum	IC50	=	105.0	nM	6.98	Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 in...	18212103
MM96L	IC50	=	330.0	nM	6.48	Antiproliferative activity against human MM96L cells	17181145
NFF	IC50	=	2200.0	nM	5.66	Antiproliferative activity against human NFF cells	17181145
ADMET	IC50	=	2200.0	nM	5.66	Toxicity in neonatal foreskin fibroblasts	18212103

PubMed	DOI	Target Context	# Activities
18212103	10.1128/aac.00757-07	Plasmodium falciparum	2
18212103	10.1128/aac.00757-07	Unchecked	2
17181145	10.1021/jm050214x	NFF	1
17181145	10.1021/jm050214x	MM96L	1
17181145	10.1021/jm050214x	Unchecked	1
18212103	10.1128/aac.00757-07	ADMET	1

Data from ChEMBL 36 via Core Engine