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Compound Detail

CHEMBL384685

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CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1cccc(OCCn2ccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384685
Phase Preclinical
Structure Type MOL
InChI Key CAQLLDUOKIHSBN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.05
ALogP
8
HBA
2
HBD
117.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N7O2
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

IC50 3 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 9.29 9.29 0.5 1
Procathepsin L
CHEMBL3837
 IC50 9.17 9.17 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 0.51 nM 9.29 Inhibition of human recombinant cathepsin S 17256925
Procathepsin L IC50 = 0.68 nM 9.17 Inhibition of human recombinant cathepsin L 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