Compound Detail
CHEMBL41923
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Basic Information
| ChEMBL ID | CHEMBL41923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADLXGSBFAAQQTN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
2.75
ALogP
4
HBA
2
HBD
82.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 7.0 | % | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 19000.0 | nM | 4.72 | In vitro inhibition of Matrix metalloprotease-2 | 11412979 |
| Stromelysin-1 | IC50 | = | 45000.0 | nM | 4.35 | In vitro inhibition of Matrix metalloprotease-3 | 11412979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11412979 | 10.1016/s0960-894x(01)00031-2 | ADMET | 2 |
| 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 |
| 19821586 | 10.1021/jm900648x | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine