Compound Detail
CHEMBL288067
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Basic Information
| ChEMBL ID | CHEMBL288067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIXVCULNWAELJE-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.49
ALogP
6
HBA
1
HBD
114.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.24 | 5.74 | 58.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15.2 | uM hr l-1 | Macaca fascicularis |
| AUC | 11.8 | uM hr l-1 | Macaca fascicularis |
| F | 23.0 | % | Macaca fascicularis |
| T1/2 | 2.5 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 58.0 | nM | 7.24 | In vitro inhibition of human Matrix metalloprotease-2. | 11412980 |
| Stromelysin-1 | IC50 | = | 9100.0 | nM | 5.04 | In vitro inhibition of Matrix metalloprotease-3 | 11412979 |
| 72 kDa type IV collagenase | IC50 | = | 58000.0 | nM | 4.24 | In vitro inhibition of Matrix metalloprotease-2 | 11412979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11412979 | 10.1016/s0960-894x(01)00031-2 | ADMET | 4 |
| 11412980 | 10.1016/s0960-894x(01)00032-4 | Interstitial collagenase | 1 |
| 11412980 | 10.1016/s0960-894x(01)00032-4 | 72 kDa type IV collagenase | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine