Compound Detail
CHEMBL2048507
DAPHNODORIN F Enter ChEMBL ID:
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O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@@]12O)O[C@H](c1ccc(O)cc1)CC4
Basic Information
| ChEMBL ID | CHEMBL2048507 |
| Name | DAPHNODORIN F |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVPJDVHJFGPPAB-XOHQIPOJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
3.99
ALogP
10
HBA
6
HBD
166.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 4.88 | 4.88 | 13170.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.67 | 4.67 | 21240.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.65 | 4.65 | 22300.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.63 | 4.63 | 23280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 13170.0 | nM | 4.88 | Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by ... | 22658537 |
| Matrix metalloproteinase-9 | IC50 | = | 21240.0 | nM | 4.67 | Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by f... | 22658537 |
| Stromelysin-1 | IC50 | = | 22300.0 | nM | 4.65 | Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by f... | 22658537 |
| 72 kDa type IV collagenase | IC50 | = | 23280.0 | nM | 4.63 | Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by f... | 22658537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Collagenase 3 | 2 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Interstitial collagenase | 1 |
| 22658537 | 10.1016/j.bmc.2012.04.063 | Macrophage metalloelastase | 1 |
Data from ChEMBL 36 via Core Engine