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Compound Detail

CHEMBL122431

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CCCC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122431
Phase Preclinical
Structure Type MOL
InChI Key TUGOVYABBDCUDB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.63
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.73
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 C24H30N4O
MW 390.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.06 7.06 87.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 87.0 nM 7.06 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
12904076 10.1021/jm0301078 Procathepsin L 1
12904076 10.1021/jm0301078 Cathepsin S 1
12904076 10.1021/jm0301078 Cathepsin B 1

Data from ChEMBL 36 via Core Engine