Compound Detail
CHEMBL305729
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CC(C)C[C@@H](C(=O)N1CCCCC1)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL305729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNKSQYFVFJZMOA-HUUCEWRRSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
1.46
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase CHEMBL2095216 | IC50 | 8.0 | 8.0 | 10.1 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.62 | 6.62 | 237.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.66 | 5.66 | 2175.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 30.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase | IC50 | = | 10.1 | nM | 8.0 | Inhibition of human collagenase (MMP1) | - |
| Matrix metalloproteinase-9 | IC50 | = | 237.0 | nM | 6.62 | Inhibition of human gelatinase B, MMP9 | - |
| Stromelysin-1 | IC50 | = | 2175.0 | nM | 5.66 | Inhibition of human stromelysin-1, MMP-3 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00416-2 | No relevant target | 2 |
| - | 10.1016/S0960-894X(97)00416-2 | Collagenase | 1 |
| - | 10.1016/S0960-894X(97)00416-2 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(97)00416-2 | Matrix metalloproteinase-9 | 1 |
| - | 10.1016/S0960-894X(97)00416-2 | ADMET | 1 |
| - | 10.1016/S0960-894X(97)00416-2 | Bos taurus | 1 |
Data from ChEMBL 36 via Core Engine