Compound Detail

CHEMBL3604393

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Clc1ccc2c(Nc3ccc4oc(N5CCN(c6ccccc6)CC5)nc4c3)ccnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3604393
Phase	Preclinical
Structure Type	MOL
InChI Key	PPJVCODNLYOPBK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.9

MW (Da)

6.10

ALogP

HBA

HBD

57.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.56	6.31	274.0	2
CHO CHEMBL613853	IC50	4.54	4.54	28732.0	1
No relevant target CHEMBL2362975	IC50	4.53	4.53	29600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	274.0	nM	6.56	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54...	26264839
Plasmodium falciparum	IC50	=	875.0	nM	6.06	Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf...	26264839
CHO	IC50	=	28732.0	nM	4.54	Cytotoxicity against CHO cells by MTT assay	26264839
No relevant target	IC50	=	29600.0	nM	4.53	Inhibition of beta haematin formation after 5 to 6 hrs by pyridine-ferrichrome m...	26264839

PubMed	DOI	Target Context	# Activities
26264839	10.1016/j.bmc.2015.07.051	Plasmodium falciparum	3
26264839	10.1016/j.bmc.2015.07.051	No relevant target	2
26264839	10.1016/j.bmc.2015.07.051	CHO	1
26264839	10.1016/j.bmc.2015.07.051	Unchecked	1

Data from ChEMBL 36 via Core Engine