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Compound Detail

CHEMBL381474

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

Basic Information

ChEMBL ID CHEMBL381474
Phase Preclinical
Structure Type MOL
InChI Key NIXSFBGVSGMWJR-HVIDBACLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
1.33
ALogP
4
HBA
3
HBD
115.1
PSA (Ų)
0.38
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 C12H25N5O2
MW 271.36
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 33000.0 nM 4.48 Inhibition of recombinant human cathepsin K in a fluorescence assay 16290936

Literature References

PubMed DOI Target Context # Activities
16290936 10.1016/j.bmcl.2005.10.108 Cathepsin K 1

Data from ChEMBL 36 via Core Engine