Compound Detail
CHEMBL2385479
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Basic Information
| ChEMBL ID | CHEMBL2385479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTUCHEGSWFEUBW-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
230.2
MW (Da)
-0.53
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.38
Kd 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Kd | 7.21 | 7.21 | 61.1 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Matrilysin CHEMBL4073 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | Ki | = | 42.0 | nM | 7.38 | Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH... | 24900710 |
| Macrophage metalloelastase | Kd | = | 61.1 | nM | 7.21 | Binding affinity to MMP12 (unknown origin) | - |
| Macrophage metalloelastase | Ki | = | 62.0 | nM | 7.21 | Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH... | 24900710 |
| Neutrophil collagenase | Ki | = | 240.0 | nM | 6.62 | Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... | 24900710 |
| Interstitial collagenase | Ki | = | 3400.0 | nM | 5.47 | Inhibition of MMP1 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... | 24900710 |
| Matrilysin | Ki | = | 4000.0 | nM | 5.4 | Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... | 24900710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900710 | 10.1021/ml300446a | Matrilysin | 1 |
| 24900710 | 10.1021/ml300446a | Interstitial collagenase | 1 |
| 24900710 | 10.1021/ml300446a | Collagenase 3 | 1 |
| 24900710 | 10.1021/ml300446a | Macrophage metalloelastase | 1 |
| 24900710 | 10.1021/ml300446a | Neutrophil collagenase | 1 |
| - | 10.1039/C5MD00542F | Macrophage metalloelastase | 1 |
Data from ChEMBL 36 via Core Engine