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Compound Detail

CHEMBL249564

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N#Cc1ncc2cc(Cc3ccc(N4CCOCC4)cc3)n(C3CCCCC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL249564
Phase Preclinical
Structure Type MOL
InChI Key QHLNLSSQVYMDRJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.24
ALogP
6
HBA
0
HBD
67.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O
MW 401.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.47 8.47 3.4 1
Cathepsin S
CHEMBL2954
 IC50 6.01 6.01 980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 3.4 nM 8.47 Inhibition of cathepsin K by fluorescence assay 17911019
Cathepsin S IC50 = 980.0 nM 6.01 Inhibition of cathepsin S 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