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Compound Detail

CHEMBL374890

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CN1CCN(Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374890
Phase Preclinical
Structure Type MOL
InChI Key GASCFELIQZXIAB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
2.53
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.64
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 C25H35N7O
MW 449.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.35

Activity Summary

IC50 3 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 10.96 10.96 0.0 1
Procathepsin L
CHEMBL3837
 IC50 9.48 9.48 0.3 1
Cathepsin S
CHEMBL2954
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 0.011 nM 10.96 Inhibition of human recombinant cathepsin K 17256925
Procathepsin L IC50 = 0.33 nM 9.48 Inhibition of human recombinant cathepsin L 17256925
Cathepsin S IC50 = 2.5 nM 8.6 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