Compound Detail
CHEMBL311367
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COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)C(=O)NO)c(C)c1C
Basic Information
| ChEMBL ID | CHEMBL311367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBFJQKIHALLFRT-HHHXNRCGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
3.54
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bone morphogenetic protein 1 CHEMBL3898 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bone morphogenetic protein 1 | Ki | = | 110.0 | nM | 6.96 | Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro | 12824039 |
| Neutrophil collagenase | Ki | = | 13000.0 | nM | 4.89 | Inhibition of MMP-8 | 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