Compound Detail
CHEMBL35989
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Basic Information
| ChEMBL ID | CHEMBL35989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRUNLAIBQVECGY-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.4
MW (Da)
3.34
ALogP
6
HBA
2
HBD
108.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.02 | 6.02 | 955.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 27.0 | nM | 7.57 | Inhibitory activity against matrix metalloprotease 13 (MMP-13). | 12668018 |
| THP-1 | IC50 | = | 32.0 | nM | 7.5 | In vitro inhibition of TNF-alpha release at a concentration of 3 uM by using THP... | 12668018 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 82.0 | nM | 7.09 | Inhibitory activity against TACE. | 12668018 |
| Interstitial collagenase | IC50 | = | 956.0 | nM | 6.02 | Inhibitory activity against matrix metalloprotease 1 (MMP-1). | 12668018 |
| Interstitial collagenase | IC50 | = | 954.99 | nM | 6.02 | Inhibition of MMP1 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Interstitial collagenase | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Collagenase 3 | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | THP-1 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine