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Compound Detail

CHEMBL209766

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

Basic Information

ChEMBL ID CHEMBL209766
Phase Preclinical
Structure Type MOL
InChI Key XPAUHZPCDDOFJM-JTQLQIEISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.07
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H25N3O4
MW 311.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.91

Activity Summary

Ki 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 Ki 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K Ki = 5600.0 nM 5.25 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