Compound Detail
CHEMBL254401
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CNC(=O)[C@@H](NC(=O)C(CCC(F)(F)F)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL254401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHXYDMMVEDLUPK-OZAIVSQSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
5.28
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.35 | 7.35 | 44.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 44.67 | nM | 7.35 | Inhibition of MMP1 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17275314 | 10.1016/j.bmc.2007.01.011 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine