Compound Detail
CHEMBL183735
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CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCN(C)CC4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL183735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWBHMVGDPUEYMT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
1.27
ALogP
8
HBA
2
HBD
122.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.07 | 6.07 | 852.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 21.0 | nM | 7.68 | In vitro inhibitory activity against matrix metalloprotease-13 | 15261259 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 92.0 | nM | 7.04 | Inhibitory activity against Tumor necrosis factor alpha converting enzyme | 15261259 |
| Interstitial collagenase | IC50 | = | 852.0 | nM | 6.07 | In vitro inhibitory activity against matrix metalloprotease-1 | 15261259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15261259 | 10.1016/j.bmcl.2004.06.031 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 15261259 | 10.1016/j.bmcl.2004.06.031 | Interstitial collagenase | 1 |
| 15261259 | 10.1016/j.bmcl.2004.06.031 | Collagenase 3 | 1 |
| 15261259 | 10.1016/j.bmcl.2004.06.031 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine