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Compound Detail

CHEMBL221707

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COc1cccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221707
Phase Preclinical
Structure Type MOL
InChI Key GJHYTSFTSOMLTG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.79
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.78
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 C20H25N5O2
MW 367.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.19

Activity Summary

IC50 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 9.05 9.05 0.9 1
Procathepsin L
CHEMBL3837
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 0.9 nM 9.05 Inhibition of human recombinant cathepsin S 17256925
Procathepsin L IC50 = 1.2 nM 8.92 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