Compound Detail
CHEMBL222002
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Basic Information
| ChEMBL ID | CHEMBL222002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRSYNYGEEYTXJV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.53
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.64 | 7.64 | 22.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of MMP13 | 17935984 |
| Matrix metalloproteinase-14 | IC50 | = | 22.91 | nM | 7.64 | Inhibition of MMP14 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17935984 | 10.1016/j.bmcl.2007.09.085 | Unchecked | 2 |
| 17935984 | 10.1016/j.bmcl.2007.09.085 | Collagenase 3 | 1 |
| 17935984 | 10.1016/j.bmcl.2007.09.085 | MMP-2/MMP-13 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine