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Compound Detail

CHEMBL219536

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CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NC3CCCCC3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219536
Phase Preclinical
Structure Type MOL
InChI Key DNXUCHBIMIYWNQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
2.82
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.67
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 C25H33N7O
MW 447.59
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 10.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 10.33 10.33 0.0 1
Procathepsin L
CHEMBL3837
 IC50 9.35 9.35 0.5 1
Cathepsin S
CHEMBL2954
 IC50 9.32 9.32 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 0.047 nM 10.33 Inhibition of human recombinant cathepsin K 17256925
Procathepsin L IC50 = 0.45 nM 9.35 Inhibition of human recombinant cathepsin L 17256925
Cathepsin S IC50 = 0.48 nM 9.32 Inhibition of human recombinant cathepsin S 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