Compound Detail
CHEMBL139886
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL139886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTCCTPYUECNUFO-ZDUSSCGKSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
2.54
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.06 | 7.06 | 87.1 | 2 |
| Matrilysin CHEMBL4073 | IC50 | 6.45 | 6.45 | 354.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 0.5 | nM | 9.3 | In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprot... | 10579818 |
| Collagenase 3 | IC50 | = | 9.2 | nM | 8.04 | In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13). | 10579818 |
| 72 kDa type IV collagenase | IC50 | = | 24.0 | nM | 7.62 | In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2). | 10579818 |
| Stromelysin-1 | IC50 | = | 88.0 | nM | 7.06 | In vitro inhibitory activity against matrix metalloprotease-3. | 10579818 |
| Stromelysin-1 | IC50 | = | 87.1 | nM | 7.06 | Inhibition of MMP3 | 17275314 |
| Matrilysin | IC50 | = | 354.0 | nM | 6.45 | In vitro inhibitory activity against matrilysin (matrix metalloprotease-7). | 10579818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579818 | 10.1021/jm990330y | Interstitial collagenase | 1 |
| 10579818 | 10.1021/jm990330y | 72 kDa type IV collagenase | 1 |
| 10579818 | 10.1021/jm990330y | Stromelysin-1 | 1 |
| 10579818 | 10.1021/jm990330y | Matrilysin | 1 |
| 10579818 | 10.1021/jm990330y | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine