Compound Detail
CHEMBL196647
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CC(C)ON([C@H](CCNC(=O)c1cccc(C(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL196647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZYVVJVNDAWVKA-NCRNUEESSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
945.1
MW (Da)
5.07
ALogP
12
HBA
6
HBD
250.1
PSA (Ų)
0.04
QED
4
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.01 | 6.01 | 983.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 197.0 | nM | 6.71 | Inhibition of Matrix metalloprotease-2 in MMPi assay | 15837315 |
| Matrix metalloproteinase-9 | IC50 | = | 983.0 | nM | 6.01 | Inhibition of Matrix metalloprotease-9 in MMPi assay | 15837315 |
| Matrix metalloproteinase-14 | IC50 | = | 1490.0 | nM | 5.83 | Inhibition of Matrix metalloprotease-14 in MMPi assay | 15837315 |
| Interstitial collagenase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Matrix metalloprotease-1 in MMPi assay | 15837315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837315 | 10.1016/j.bmcl.2005.03.002 | Unchecked | 3 |
| 15837315 | 10.1016/j.bmcl.2005.03.002 | Interstitial collagenase | 1 |
| 15837315 | 10.1016/j.bmcl.2005.03.002 | 72 kDa type IV collagenase | 1 |
| 15837315 | 10.1016/j.bmcl.2005.03.002 | Matrix metalloproteinase-9 | 1 |
| 15837315 | 10.1016/j.bmcl.2005.03.002 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine