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Compound Detail

CHEMBL159452

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

Basic Information

ChEMBL ID CHEMBL159452
Phase Preclinical
Structure Type MOL
InChI Key LZTUTHLUQNTUBS-NSHDSACASA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
2.16
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.71
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 C15H28N2O4
MW 300.40
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.52

Activity Summary

IC50 2 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 5.04 5.04 9100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 9100.0 nM 5.04 Inhibitory activity against human cathepsin K 14741275
Cathepsin K IC50 = 9120.11 nM 5.04 Inhibition of human cathepsin K 19962796

Literature References

PubMed DOI Target Context # Activities
14741275 10.1016/j.bmcl.2003.11.029 Cathepsin K 1
19962796 10.1016/j.ejmech.2009.11.010 Cathepsin K 1

Data from ChEMBL 36 via Core Engine