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Compound Detail

CHEMBL480317

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CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480317
Phase Preclinical
Structure Type MOL
InChI Key BMZLFTIZKLRANQ-QHCPKHFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
2.55
ALogP
5
HBA
3
HBD
97.3
PSA (Ų)
0.56
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 C25H31N5O2
MW 433.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 10.82 10.82 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 0.015 nM 10.82 Inhibition of cathepsin K 18570365

Literature References

PubMed DOI Target Context # Activities
18570365 10.1021/jm800219f Cathepsin K 1

Data from ChEMBL 36 via Core Engine