Compound Detail
CHEMBL24763
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O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@@H](C(=O)NO)C1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL24763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBMKDWPDVFVJGY-LUKWVAJMSA-N |
2
Targets
2
Activities
2
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
1.45
ALogP
6
HBA
6
HBD
130.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Ki 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 1.0 | % | Rattus norvegicus |
| F | 20.0 | % | Canis lupus familiaris |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| T1/2 | 3.8 | hr | Canis lupus familiaris |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Tmax | 4.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Inhibition of bovine aggrecanase | 12657268 |
| Matrix metalloproteinase-9 | Ki | = | 4000.0 | nM | 5.4 | Affinity for Matrix metalloprotease-9 (MMP-9) | 12657268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657268 | 10.1016/s0960-894x(03)00124-0 | Rattus norvegicus | 5 |
| 12657268 | 10.1016/s0960-894x(03)00124-0 | Canis familiaris | 5 |
| 12657268 | 10.1016/s0960-894x(03)00124-0 | Unchecked | 1 |
| 12657268 | 10.1016/s0960-894x(03)00124-0 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine