Compound Detail
CHEMBL312218
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Basic Information
| ChEMBL ID | CHEMBL312218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBPRCALADDGDIK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.8
MW (Da)
2.04
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Ki 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.03 | 7.03 | 94.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Bone morphogenetic protein 1 CHEMBL3898 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of para-amino phenylmercuric acetate-activated MMP9 using Mca-P-L-G-L... | 23134659 |
| Stromelysin-1 | Ki | = | 94.0 | nM | 7.03 | Inhibition activity against recombinant human stromelysin (Matrix metalloproteas... | 9258358 |
| 72 kDa type IV collagenase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of para-amino phenylmercuric acetate-activated MMP2 using Mca-P-L-G-L... | 23134659 |
| Bone morphogenetic protein 1 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of PCP after 1 hr by fluorescence assay | 23134659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871508 | 10.1016/s0960-894x(98)00142-5 | Macrophage metalloelastase | 1 |
| 9258358 | 10.1021/jm960871c | Stromelysin-1 | 1 |
| 23134659 | 10.1016/j.bmcl.2012.10.067 | Matrix metalloproteinase-9 | 1 |
| 23134659 | 10.1016/j.bmcl.2012.10.067 | 72 kDa type IV collagenase | 1 |
| 23134659 | 10.1016/j.bmcl.2012.10.067 | Bone morphogenetic protein 1 | 1 |
Data from ChEMBL 36 via Core Engine