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Compound Detail

CHEMBL374695

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CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1ccc(N2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374695
Phase Preclinical
Structure Type MOL
InChI Key PGLXWYLXLAJRJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.38
ALogP
6
HBA
2
HBD
93.9
PSA (Ų)
0.73
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 C23H30N6O
MW 406.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 9.52 9.52 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 0.3 nM 9.52 Inhibition of human recombinant cathepsin K 17256925

Literature References

PubMed DOI Target Context # Activities
17256925 10.1021/jm0613525 Cathepsin K 1
17256925 10.1021/jm0613525 Procathepsin L 1
17256925 10.1021/jm0613525 Cathepsin S 1

Data from ChEMBL 36 via Core Engine