Compound Detail
CHEMBL209490
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Basic Information
| ChEMBL ID | CHEMBL209490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLPGDDBCDVVMDA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
1.47
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.6 | 6.6 | 249.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.49 | 6.49 | 327.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.96 | 4.96 | 11000.0 | 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 | = | 4.8 | nM | 8.32 | Inhibition of TACE by FRET assay | 16723229 |
| 72 kDa type IV collagenase | IC50 | = | 249.0 | nM | 6.6 | Inhibition of MMP2 | 16723229 |
| Collagenase 3 | IC50 | = | 327.0 | nM | 6.49 | Inhibition of MMP13 | 16723229 |
| RAW264.7 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of LPS-stimulated TNFalpha production in RAW cells | 16723229 |
| Homo sapiens | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of LPS-stimulated TNFalpha production in human whole blood | 16723229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Collagenase 3 | 1 |
| 16723229 | 10.1016/j.bmcl.2006.05.026 | 72 kDa type IV 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