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Compound Detail

CHEMBL210523

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CCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnc(-c2ccc(N(C)C)cc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210523
Phase Preclinical
Structure Type MOL
InChI Key TWVQQXCMYPGMIH-HNNXBMFYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.68
ALogP
7
HBA
1
HBD
97.6
PSA (Ų)
0.72
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 C20H28N4O4
MW 388.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.11

Activity Summary

Ki 3 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 Ki 4.55 4.55 28000.0 1
Cathepsin K
CHEMBL268
 Ki 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S Ki = 28000.0 nM 4.55 Inhibition of human cathepsin S 16546382
Cathepsin K Ki = 33000.0 nM 4.48 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