Compound Detail
CHEMBL1256416
APLYSIATOXIN Enter ChEMBL ID:
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CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br
Basic Information
| ChEMBL ID | CHEMBL1256416 |
| Name | APLYSIATOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHJPBGWFGOAEID-BEDNPZBZSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
671.6
MW (Da)
5.15
ALogP
10
HBA
3
HBD
141.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Protein kinase C eta type CHEMBL3616 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 9.39 | 8.655 | 0.4 | 2 |
| Protein kinase C beta type CHEMBL3045 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Protein kinase C gamma type CHEMBL2938 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | Ki | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | Ki | = | 0.16 | nM | 9.8 | Inhibition of [3H]PDBu binding to PKCtheta C1B peptide | 20817520 |
| Protein kinase C eta type | Ki | = | 0.36 | nM | 9.44 | Inhibition of [3H]PDBu binding to PKCeta C1B peptide | 20817520 |
| Protein kinase C alpha type | Ki | = | 0.4 | nM | 9.4 | Inhibition of [3H]PDBu binding to PKC alpha C1A peptide | 20817520 |
| Protein kinase C delta type | Ki | = | 0.41 | nM | 9.39 | Inhibition of [3H]PDBu binding to PKC delta C1B peptide | 20817520 |
| Protein kinase C beta type | Ki | = | 0.45 | nM | 9.35 | Inhibition of [3H]PDBu binding to PKC beta C1A peptide | 20817520 |
| Protein kinase C gamma type | Ki | = | 0.63 | nM | 9.2 | Inhibition of [3H]PDBu binding to PKC gamma C1A peptide | 20817520 |
| Protein kinase C epsilon type | Ki | = | 1.3 | nM | 8.89 | Inhibition of [3H]PDBu binding to PKCepsilon C1B peptide | 20817520 |
| Protein kinase C delta type | Ki | = | 12.0 | nM | 7.92 | Inhibition of [3H]PDBu binding to PKC delta C1A peptide | 20817520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Raji | 4 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Unchecked | 4 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C delta type | 2 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C theta type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C eta type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C epsilon type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C gamma type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C beta type | 1 |
| 20817520 | 10.1016/j.bmcl.2010.08.051 | Protein kinase C alpha type | 1 |
| 23582444 | 10.1016/j.bmc.2013.03.013 | No relevant target | 1 |
| 33540228 | 10.1016/j.ejmech.2021.113213 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine