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Compound Detail

CHEMBL209294

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CCC[C@H](NC(=O)Cc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209294
Phase Preclinical
Structure Type MOL
InChI Key OFVTWMXKJKMHOE-AWEZNQCLSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.04
ALogP
6
HBA
1
HBD
98.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4
MW 353.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

Ki 4 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 Ki 5.04 5.04 9200.0 1
Cathepsin K
CHEMBL268
 Ki 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S Ki = 9200.0 nM 5.04 Inhibition of human cathepsin S 16546382
Cathepsin K Ki = 52000.0 nM 4.28 Inhibition of human cathepsin K 16546382

Literature References

PubMed DOI Target Context # Activities
16546382 10.1016/j.bmcl.2006.03.001 Cathepsin K 1
16546382 10.1016/j.bmcl.2006.03.001 Cathepsin B 1
16546382 10.1016/j.bmcl.2006.03.001 Procathepsin L 1
16546382 10.1016/j.bmcl.2006.03.001 Cathepsin S 1

Data from ChEMBL 36 via Core Engine