Compound Detail

CHEMBL3218764

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CC(C)[C@@H](N)C(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3218764
Phase	Preclinical
Structure Type	MOL
InChI Key	XEFPGCDKLUALRL-VZYDHVRKSA-N
Parent Compound	CHEMBL3303274
Active Moiety	CHEMBL3303274

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.6

MW (Da)

5.35

ALogP

HBA

HBD

85.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	5.33	5.33	4650.0	1
Procathepsin L CHEMBL3837	IC50	5.23	5.23	5870.0	1
Unchecked CHEMBL612545	IC50	4.91	4.885	12220.0	2
Cathepsin K CHEMBL268	IC50	4.84	4.84	14520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	4650.0	nM	5.33	Antimalarial activity against Plasmodium falciparum W2	-
Procathepsin L	IC50	=	5870.0	nM	5.23	Inhibition of human cathepsin L1	-
Unchecked	IC50	=	12220.0	nM	4.91	Inhibition of Plasmodium falciparum recombinant falcipain 2	-
Unchecked	IC50	=	13770.0	nM	4.86	Inhibition of Plasmodium falciparum recombinant falcipain 3	-
Cathepsin K	IC50	=	14520.0	nM	4.84	Inhibition of human cathepsin K	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C1MD00129A	Unchecked	2
-	10.1039/C1MD00129A	Plasmodium falciparum	1
-	10.1039/C1MD00129A	Cathepsin K	1
-	10.1039/C1MD00129A	Procathepsin L	1
-	10.1039/C1MD00129A	Cathepsin B	1

Data from ChEMBL 36 via Core Engine