Compound Detail
CHEMBL80486
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CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL80486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHLWYEWXYHRDQW-JOCHJYFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
606.6
MW (Da)
1.57
ALogP
10
HBA
2
HBD
164.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Bone morphogenetic protein 1 CHEMBL3898 | Ki | 7.19 | 7.19 | 64.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 6.0 | nM | 8.22 | Inhibition of MMP-8 | 12824039 |
| Bone morphogenetic protein 1 | Ki | = | 64.0 | nM | 7.19 | Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro | 12824039 |
| Interstitial collagenase | Ki | = | 90.0 | nM | 7.05 | Inhibition of matrix metalloprotease-1 | 12824039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824039 | 10.1016/s0960-894x(03)00402-5 | Bone morphogenetic protein 1 | 1 |
| 12824039 | 10.1016/s0960-894x(03)00402-5 | Interstitial collagenase | 1 |
| 12824039 | 10.1016/s0960-894x(03)00402-5 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine