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Compound Detail

CHEMBL386912

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CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386912
Phase Preclinical
Structure Type MOL
InChI Key YXMOQWJIHWOMKL-PXNSSMCTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
3.83
ALogP
5
HBA
1
HBD
83.6
PSA (Ų)
0.78
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 C20H27N5O
MW 353.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.89

Activity Summary

Ki 2 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 Ki 6.06 6.06 880.0 1
Cathepsin S
CHEMBL2954
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K Ki = 880.0 nM 6.06 Inhibition of cathepsin K 17034136
Cathepsin S Ki = 1200.0 nM 5.92 Inhibition of cathepsin S 17034136

Literature References

PubMed DOI Target Context # Activities
17034136 10.1021/jm060701s Cathepsin B 2
17034136 10.1021/jm060701s Procathepsin L 2
17034136 10.1021/jm060701s Cathepsin K 1
17034136 10.1021/jm060701s Cathepsin S 1

Data from ChEMBL 36 via Core Engine