Compound Detail

CHEMBL4516552

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516552
Phase	Preclinical
Structure Type	MOL
InChI Key	KKTYZYHUPKXLPL-JNDSVOFMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

631.8

MW (Da)

3.23

ALogP

HBA

HBD

128.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmepsin 4 CHEMBL3988607	IC50	7.82	7.82	15.0	1
Plasmepsin II CHEMBL4414	IC50	7.41	7.41	39.0	1
Plasmepsin I CHEMBL4687	IC50	6.55	6.55	280.0	1
Unchecked CHEMBL612545	IC50	6.16	6.16	690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmepsin 4	IC50	=	15.0	nM	7.82	Inhibition of recombinant Plasmodium falciparum Plasmepsin 4	31913032
Plasmepsin II	IC50	=	39.0	nM	7.41	Inhibition of recombinant Plasmodium falciparum Plasmepsin 2	31913032
Plasmepsin I	IC50	=	280.0	nM	6.55	Inhibition of recombinant Plasmodium falciparum Plasmepsin 1	31913032
Unchecked	IC50	=	690.0	nM	6.16	Inhibition of Plasmodium falciparum HAP	31913032

PubMed	DOI	Target Context	# Activities
31913032	10.1021/acs.jmedchem.9b01622	Plasmepsin II	1
31913032	10.1021/acs.jmedchem.9b01622	Plasmepsin I	1
31913032	10.1021/acs.jmedchem.9b01622	Unchecked	1
31913032	10.1021/acs.jmedchem.9b01622	Plasmepsin 4	1

Data from ChEMBL 36 via Core Engine