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Compound Detail

CHEMBL385632

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COc1cccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385632
Phase Preclinical
Structure Type MOL
InChI Key YZBDFADJOLGKFN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.07
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.77
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 C21H25N5O2
MW 379.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

IC50 3 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 9.64 9.64 0.2 1
Procathepsin L
CHEMBL3837
 IC50 9.51 9.51 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 0.23 nM 9.64 Inhibition of human recombinant cathepsin S 17256925
Procathepsin L IC50 = 0.31 nM 9.51 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