Compound Detail
CHEMBL445971
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Basic Information
| ChEMBL ID | CHEMBL445971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHMPGOJWLISPFK-UHFFFAOYSA-N |
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
2.74
ALogP
6
HBA
1
HBD
89.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 11 meas. best 7.8
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.8 | 7.8 | 16.0 | 3 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.75 | 6.75 | 180.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.05 | 6.05 | 900.0 | 2 |
| Stromelysin-1 CHEMBL283 | Ki | 5.44 | 5.44 | 3600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 16.0 | nM | 7.8 | Inhibition of MMP2 | 18790648 |
| 72 kDa type IV collagenase | Ki | = | 16.0 | nM | 7.8 | Inhibition of MMP-2 (unknown origin) | 35969157 |
| 72 kDa type IV collagenase | Ki | = | 16.0 | nM | 7.8 | Inhibition of MMP2 (unknown origin) assessed as inhibition constant | 33279289 |
| Matrix metalloproteinase-9 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of MMP9 (unknown origin) assessed as inhibition constant | 33279289 |
| Matrix metalloproteinase-9 | Ki | = | 180.0 | nM | 6.75 | Inhibition of MMP9 | 18790648 |
| Matrix metalloproteinase-9 | Ki | = | 180.0 | nM | 6.75 | Inhibition of MMP-9 (unknown origin) | 35969157 |
| Matrix metalloproteinase-14 | Ki | = | 900.0 | nM | 6.05 | Inhibition of MMP14 | 18790648 |
| Matrix metalloproteinase-14 | Ki | = | 900.0 | nM | 6.05 | Inhibition of MMP-14 (unknown origin) | 35969157 |
| Stromelysin-1 | Ki | = | 3600.0 | nM | 5.44 | Inhibition of MMP3 | 18790648 |
| Stromelysin-1 | Ki | = | 3600.0 | nM | 5.44 | Inhibition of MMP-3 (unknown origin) | 35969157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18790648 | 10.1016/j.bmc.2008.08.058 | Interstitial collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrilysin | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Interstitial collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-1 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrilysin | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-14 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | HT-1080 | 1 |
| 33279289 | 10.1016/j.ejmech.2020.113044 | 72 kDa type IV collagenase | 1 |
| 33279289 | 10.1016/j.ejmech.2020.113044 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine