Compound Detail

CHEMBL1830325

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CN(C)c1cccc2c(S(=O)(=O)NCCCNC34CC5CC(CC(C5)C3)C4)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1830325
Phase	Preclinical
Structure Type	MOL
InChI Key	FTGRGTGHQQXSJD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.6

MW (Da)

4.13

ALogP

HBA

HBD

61.4

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.05	6.81	89.0	2
Glutamate NMDA receptor CHEMBL1907608	IC50	6.57	6.57	270.0	1
Plasmodium falciparum CHEMBL364	IC50	5.55	5.35	2830.0	2
CHO CHEMBL613853	IC50	5.13	5.13	7400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	89.0	nM	7.05	Inhibition of voltage-gated calcium channel in Plasmodium flaciparum Dd2 cells a...	26832222
Glutamate NMDA receptor	IC50	=	270.0	nM	6.57	Antagonist activity at NMDA receptor in Sprague-Dawley rat striatal synaptoneuro...	21868136
Unchecked	IC50	=	270.0	nM	6.57	Inhibition of voltage-gated calcium channel in Wistar rat synaptoneurosomes afte...	26832222
Plasmodium falciparum	IC50	=	2830.0	nM	5.55	Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum NF54...	26832222
Plasmodium falciparum	IC50	=	7010.0	nM	5.15	Antiplasmodial activity against multidrug resistant Plasmodium falciparum Dd2 by...	26832222
CHO	IC50	=	7400.0	nM	5.13	Cytotoxicity against CHO cells by MTT assay	26832222

PubMed	DOI	Target Context	# Activities
26832222	10.1016/j.bmcl.2016.01.052	Unchecked	7
21868136	10.1016/j.ejmech.2011.08.008	Glutamate NMDA receptor	5
21868136	10.1016/j.ejmech.2011.08.008	Unchecked	2
26832222	10.1016/j.bmcl.2016.01.052	Plasmodium falciparum	2
26832222	10.1016/j.bmcl.2016.01.052	CHO	1

Data from ChEMBL 36 via Core Engine