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Compound Detail

CHEMBL202103

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CSc1ccc(-c2ccccc2[C@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202103
Phase Preclinical
Structure Type MOL
InChI Key AINATGOAAJKINN-UXHICEINSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
5.23
ALogP
3
HBA
1
HBD
52.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F2N2OS
MW 400.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.15 8.15 7.1 1
Cathepsin K
CHEMBL3349
 IC50 8.04 8.04 9.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 7.1 nM 8.15 Inhibitory activity against humanized rabbit Cathepsin K 16451072
Cathepsin K IC50 = 9.2 nM 8.04 Inhibitory activity against rabbit Cathepsin K 16451072

Literature References

PubMed DOI Target Context # Activities
16451072 10.1021/jm051059p Cathepsin K 2

Data from ChEMBL 36 via Core Engine