Compound Detail
CHEMBL38717
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Basic Information
| ChEMBL ID | CHEMBL38717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSWYFTOHLLVIHA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.4
MW (Da)
3.12
ALogP
6
HBA
1
HBD
110.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 21000.0 | nM | 4.68 | In vitro inhibition of Matrix metalloprotease-3 | 11412979 |
| 72 kDa type IV collagenase | IC50 | = | 37000.0 | nM | 4.43 | In vitro inhibition of Matrix metalloprotease-2 | 11412979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11412979 | 10.1016/s0960-894x(01)00031-2 | 72 kDa type IV collagenase | 1 |
| 11412979 | 10.1016/s0960-894x(01)00031-2 | Stromelysin-1 | 1 |
| 11412979 | 10.1016/s0960-894x(01)00031-2 | Interstitial collagenase | 1 |
| 11412979 | 10.1016/s0960-894x(01)00031-2 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine