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Compound Detail

CHEMBL250591

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CC(C)(C)Cn1c(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc2cnc(C#N)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250591
Phase Preclinical
Structure Type MOL
InChI Key UGMADTABBZTIMU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.34
ALogP
6
HBA
0
HBD
73.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N4O2
MW 424.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.48

Activity Summary

IC50 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.96 8.96 1.1 1
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 1.1 nM 8.96 Inhibition of cathepsin K by fluorescence assay 17911019
Unchecked IC50 = 110.0 nM 6.96 Inhibition of cathepsin L by fluorescence assay 17911019

Literature References

PubMed DOI Target Context # Activities
17911019 10.1016/j.bmcl.2007.09.047 Cathepsin K 1
17911019 10.1016/j.bmcl.2007.09.047 Unchecked 1
17911019 10.1016/j.bmcl.2007.09.047 Cathepsin S 1

Data from ChEMBL 36 via Core Engine