Compound Detail
CHEMBL1234724
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Basic Information
| ChEMBL ID | CHEMBL1234724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVGHGMHNUBCTDC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
304.3
MW (Da)
-0.82
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 6.89 | 6.89 | 128.0 | 1 |
| Matrilysin CHEMBL4073 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | Ki | = | 1.0 | nM | 9.0 | Inhibition of MMP13 by fluorimetric assay | 20965620 |
| Macrophage metalloelastase | Ki | = | 7.6 | nM | 8.12 | Inhibition of MMP12 by fluorimetric assay | 20965620 |
| Neutrophil collagenase | Ki | = | 13.0 | nM | 7.89 | Inhibition of MMP8 by fluorimetric assay | 20965620 |
| Interstitial collagenase | Ki | = | 128.0 | nM | 6.89 | Inhibition of MMP1 by fluorimetric assay | 20965620 |
| Matrilysin | Ki | = | 1500.0 | nM | 5.82 | Inhibition of MMP7 by fluorimetric assay | 20965620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20965620 | 10.1016/j.ejmech.2010.09.057 | Interstitial collagenase | 1 |
| 20965620 | 10.1016/j.ejmech.2010.09.057 | Matrilysin | 1 |
| 20965620 | 10.1016/j.ejmech.2010.09.057 | Neutrophil collagenase | 1 |
| 20965620 | 10.1016/j.ejmech.2010.09.057 | Macrophage metalloelastase | 1 |
| 20965620 | 10.1016/j.ejmech.2010.09.057 | Collagenase 3 | 1 |
| 20965620 | 10.1016/j.ejmech.2010.09.057 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine