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Compound Detail

CHEMBL250793

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CC(=O)Nc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250793
Phase Preclinical
Structure Type MOL
InChI Key YYHLNGKLSXDOSN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.90
ALogP
5
HBA
1
HBD
83.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O
MW 361.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 320.0 nM 6.5 Inhibition of cathepsin S by fluorescence assay 17911019

Literature References

PubMed DOI Target Context # Activities
17911019 10.1016/j.bmcl.2007.09.047 Cathepsin K 1
17911019 10.1016/j.bmcl.2007.09.047 Unchecked 1
17911019 10.1016/j.bmcl.2007.09.047 Cathepsin S 1

Data from ChEMBL 36 via Core Engine