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Compound Detail

CHEMBL563517

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N#CCNC(=O)[C@H](Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563517
Phase Preclinical
Structure Type MOL
InChI Key BFLLOUQOWDRWQH-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
2.12
ALogP
5
HBA
2
HBD
107.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N5O2
MW 385.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 794.33 nM 6.1 Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleava... 19616430

Literature References

PubMed DOI Target Context # Activities
19616430 10.1016/j.bmcl.2009.06.090 Procathepsin L 1
19616430 10.1016/j.bmcl.2009.06.090 Cathepsin L2 1
19616430 10.1016/j.bmcl.2009.06.090 Cathepsin B 1
19616430 10.1016/j.bmcl.2009.06.090 Cathepsin K 1
19616430 10.1016/j.bmcl.2009.06.090 Cathepsin S 1

Data from ChEMBL 36 via Core Engine