Compound Detail
CHEMBL571892
NECTAMAZIN B Enter ChEMBL ID:
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C=CCC1=C[C@]2(OC)[C@@H](O)[C@@](OC)(C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL571892 |
| Name | NECTAMAZIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKLPDXKPWBONDW-GAGXKEPLSA-N |
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.66
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.86 | 5.035 | 1370.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 4.37 | 4.37 | 42400.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.14 | 4.14 | 72200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1370.0 | nM | 5.86 | Antiplatelet activity in rabbit platelets assessed as inhibition of platelet act... | 19880317 |
| NON-PROTEIN TARGET | IC50 | = | 1720.0 | nM | 5.76 | Antiplatelet activity in rabbit platelets assessed as inhibition of platelet act... | 19880317 |
| Unchecked | IC50 | = | 42400.0 | nM | 4.37 | Inhibition of potato LOX-5 assessed as inhibition of hydroperoxide production af... | 19880317 |
| NON-PROTEIN TARGET | IC50 | = | 43400.0 | nM | 4.36 | Antiplatelet activity in rabbit platelets assessed as inhibition of arachidonic ... | 19880317 |
| NON-PROTEIN TARGET | IC50 | = | 68700.0 | nM | 4.16 | Antiplatelet activity in rabbit platelets assessed as inhibition of arachidonic ... | 19880317 |
| Prostaglandin G/H synthase 1 | IC50 | = | 72200.0 | nM | 4.14 | Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2... | 19880317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19880317 | 10.1016/j.bmcl.2009.10.069 | NON-PROTEIN TARGET | 6 |
| 19880317 | 10.1016/j.bmcl.2009.10.069 | Unchecked | 4 |
| 19880317 | 10.1016/j.bmcl.2009.10.069 | Prostaglandin G/H synthase 1 | 2 |
| 19880317 | 10.1016/j.bmcl.2009.10.069 | Prostaglandin G/H synthase 2 | 2 |
Data from ChEMBL 36 via Core Engine