Compound Detail
CHEMBL2418196
DEMETHOXYDEBROMOAPLYSIATOXIN Enter ChEMBL ID:
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C[C@@H]1[C@@H]([C@@H](C)CCCc2cccc(O)c2)O[C@@]23C[C@@H]1OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C
Basic Information
| ChEMBL ID | CHEMBL2418196 |
| Name | DEMETHOXYDEBROMOAPLYSIATOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSJFPSCYMJFDNI-QGKMEOSMSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
4.24
ALogP
9
HBA
3
HBD
131.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C eta type CHEMBL3616 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Protein kinase C theta type CHEMBL3920 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Protein kinase C delta type CHEMBL2996 | Ki | 9.49 | 9.49 | 0.3 | 1 |
| Protein kinase C gamma type CHEMBL2938 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Protein kinase C beta type CHEMBL3045 | Ki | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C eta type | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]PDBu from PKCeta C1B domain (unknown origin) | 23803585 |
| Protein kinase C theta type | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]PDBu from PKCtheta C1B domain (unknown origin) | 23803585 |
| Protein kinase C delta type | Ki | = | 0.32 | nM | 9.49 | Displacement of [3H]PDBu from PKCdelta C1B domain (unknown origin) | 23803585 |
| Protein kinase C gamma type | Ki | = | 0.69 | nM | 9.16 | Displacement of [3H]PDBu from PKCgamma C1A domain (unknown origin) | 23803585 |
| Protein kinase C alpha type | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]PDBu from PKCalpha C1A domain (unknown origin) | 23803585 |
| Protein kinase C epsilon type | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]PDBu from PKCepsilon C1B domain (unknown origin) | 23803585 |
| Protein kinase C beta type | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]PDBu from PKCbeta C1A domain (unknown origin) | 23803585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23803585 | 10.1016/j.bmcl.2013.05.096 | Raji | 6 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | NON-PROTEIN TARGET | 6 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | Mus musculus | 4 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | ACHN | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | DMS-273 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | DMS-114 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | Protein kinase C gamma type | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | OVCAR-3 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | OVCAR-4 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | OVCAR-5 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | OVCAR-8 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | SK-OV-3 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | Protein kinase C beta type | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | St-4 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | MKN-7 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | MKN-28 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | MKN-45 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | MKN-74 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | DU-145 | 1 |
| 23803585 | 10.1016/j.bmcl.2013.05.096 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine