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Compound Detail

CHEMBL2111805

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CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc3[nH]ccc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111805
Phase Preclinical
Structure Type MOL
InChI Key HZRCZFGJFFPTAI-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
4.60
ALogP
2
HBA
2
HBD
68.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O
MW 345.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.1 7.1 79.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 79.0 nM 7.1 In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... 12904076

Literature References

PubMed DOI Target Context # Activities
12904076 10.1021/jm0301078 Cathepsin K 1

Data from ChEMBL 36 via Core Engine