Compound Detail
CHEMBL81014
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CC(C)C[C@H](NC(=O)[C@H](CCc1cccc(Cl)c1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL81014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYAKGTQGDHUISZ-WTNAPCKOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.0
MW (Da)
3.87
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | Ki | 5.75 | 5.75 | 1778.3 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | Ki | = | 1800.0 | nM | 5.75 | Inhibitory activity against human stromelysin-3 (MMP-3) | - |
| Stromelysin-1 | Ki | = | 1778.28 | nM | 5.75 | Inhibition of MMP3 | 17275314 |
| Interstitial collagenase | Ki | = | 3300.0 | nM | 5.48 | Inhibitory activity against human collagenase (MMP-1) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00425-S | Stromelysin-1 | 1 |
| - | 10.1016/0960-894X(95)00425-S | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00425-S | 72 kDa type IV collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine