Compound Detail
CHEMBL254506
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Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(F)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL254506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVZZCWYPKFKFQC-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
3.68
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 130.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 66.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 620.0 | nM | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| T1/2 | 0.15 | hr | Homo sapiens |
| T1/2 | 0.15 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.89 | nM | 9.05 | Inhibition of MMP9 | 18083558 |
| 72 kDa type IV collagenase | IC50 | = | 53.0 | nM | 7.28 | Inhibition of MMP2 | 18083558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Rattus norvegicus | 5 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Liver microsomes | 2 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | 72 kDa type IV collagenase | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Matrix metalloproteinase-9 | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Unchecked | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Interstitial collagenase | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine