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Compound Detail

CHEMBL404394

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Cc1cccc(C(=O)NNc2c3ccccc3nc3c(C)c(C)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404394
Phase Preclinical
Structure Type MOL
InChI Key OJUUVRQHCLTVOX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
5.07
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O
MW 355.44
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 IC50 8.4 8.4 4.0 1
Cathepsin D
CHEMBL2581
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II IC50 = 4.0 nM 8.4 Inhibition of Plasmodium falciparum plasmepsin-2 by FRET assay 18417344
Cathepsin D IC50 = 9.0 nM 8.05 Inhibition of human cathepsin D by FRET assay 18417344

Literature References

PubMed DOI Target Context # Activities
18417344 10.1016/j.bmcl.2008.02.060 Cathepsin D 1
18417344 10.1016/j.bmcl.2008.02.060 Plasmepsin II 1

Data from ChEMBL 36 via Core Engine