Compound Detail
CHEMBL2048502
MACRATHOIN F Enter ChEMBL ID:
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COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
Basic Information
| ChEMBL ID | CHEMBL2048502 |
| Name | MACRATHOIN F |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEBNYMXKXIIGFX-KBXRYBNXSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
1.12
ALogP
12
HBA
6
HBD
200.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage metalloelastase CHEMBL4393 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.41 | 5.41 | 3880.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.12 | 5.12 | 7620.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.99 | 4.99 | 10360.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.93 | 4.93 | 11610.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.79 | 4.79 | 16320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage metalloelastase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by ... | 22658537 |
| 72 kDa type IV collagenase | IC50 | = | 3880.0 | nM | 5.41 | Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by f... | 22658537 |
| Collagenase 3 | IC50 | = | 7620.0 | nM | 5.12 | Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by ... | 22658537 |
| Stromelysin-1 | IC50 | = | 10360.0 | nM | 4.99 | Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by f... | 22658537 |
| Matrix metalloproteinase-9 | IC50 | = | 11610.0 | nM | 4.93 | Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by f... | 22658537 |
| Interstitial collagenase | IC50 | = | 16320.0 | nM | 4.79 | Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by f... | 22658537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22658537 | 10.1016/j.bmc.2012.04.063 | Interstitial collagenase | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | 72 kDa type IV collagenase | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Stromelysin-1 | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Matrix metalloproteinase-9 | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Macrophage metalloelastase | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Collagenase 3 | 2 |
Data from ChEMBL 36 via Core Engine