Compound Detail
CHEMBL211274
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Basic Information
| ChEMBL ID | CHEMBL211274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NILIMKWDWHKQOZ-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
-0.03
ALogP
8
HBA
4
HBD
153.5
PSA (Ų)
0.22
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.05 | 6.05 | 889.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.01 | 6.01 | 972.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.48 | 5.48 | 3320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of TACE by FRET assay | 16723229 |
| Collagenase 3 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of MMP13 | 16723229 |
| 72 kDa type IV collagenase | IC50 | = | 54.0 | nM | 7.27 | Inhibition of MMP2 | 16723229 |
| RAW264.7 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of LPS-stimulated TNFalpha production in RAW cells | 16723229 |
| Matrix metalloproteinase-14 | IC50 | = | 889.0 | nM | 6.05 | Inhibition of MMP14 | 16723229 |
| Matrix metalloproteinase-9 | IC50 | = | 972.0 | nM | 6.01 | Inhibition of MMP9 | 16723229 |
| Homo sapiens | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of LPS-stimulated TNFalpha production in human whole blood | 16723229 |
| Interstitial collagenase | IC50 | = | 3320.0 | nM | 5.48 | Inhibition of MMP1 | 16723229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Unchecked | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Homo sapiens | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | RAW264.7 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Matrix metalloproteinase-14 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Collagenase 3 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Matrix metalloproteinase-9 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | 72 kDa type IV collagenase | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Interstitial collagenase | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine