Compound Detail
CHEMBL440714
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Basic Information
| ChEMBL ID | CHEMBL440714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTXKDSNGGLBSKK-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
398.9
MW (Da)
2.43
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.92
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.92 | 7.92 | 12.0 | 2 |
| Collagenase CHEMBL2095216 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.51 | 7.51 | 30.9 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.28 | 7.28 | 52.5 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 12.0 | nM | 7.92 | Inhibitory activity against Matrix metalloprotease-2 | 11020282 |
| 72 kDa type IV collagenase | Ki | = | 12.02 | nM | 7.92 | Inhibition of MMP2 | 17275314 |
| Collagenase | Ki | = | 22.0 | nM | 7.66 | Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... | 11020282 |
| Neutrophil collagenase | Ki | = | 27.0 | nM | 7.57 | Inhibitory activity against Matrix metalloprotease-8 | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 31.0 | nM | 7.51 | Inhibitory activity against Matrix metalloprotease-9 | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 30.9 | nM | 7.51 | Inhibition of MMP9 | 17275314 |
| Interstitial collagenase | IC50 | = | 52.48 | nM | 7.28 | Inhibition of MMP1 | 17275314 |
| Interstitial collagenase | Ki | = | 53.0 | nM | 7.28 | Inhibitory activity against matrix metalloprotease-1 | 11020282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020282 | 10.1021/jm000027t | Interstitial collagenase | 1 |
| 11020282 | 10.1021/jm000027t | 72 kDa type IV collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Neutrophil collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Matrix metalloproteinase-9 | 1 |
| 11020282 | 10.1021/jm000027t | Collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 1 | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 2 | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 4 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Interstitial collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | 72 kDa type IV collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine