Compound Detail
CHEMBL49689
THYMELEATOXIN Enter ChEMBL ID:
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C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1C4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL49689 |
| Name | THYMELEATOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTTFLYUONKAFGT-BSQNJQRESA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
628.7
MW (Da)
2.57
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C delta type CHEMBL2560 | Ki | 8.57 | 7.5886 | 2.7 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C delta type | Ki | = | 2.71 | nM | 8.57 | Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type) | 11356104 |
| Protein kinase C delta type | Ki | = | 7.8 | nM | 8.11 | Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (F13G) | 11356104 |
| Protein kinase C delta type | Ki | = | 11.27 | nM | 7.95 | Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (L20G) | 11356104 |
| Protein kinase C delta type | Ki | = | 19.1 | nM | 7.72 | Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T12G) | 11356104 |
| Protein kinase C delta type | Ki | = | 47.1 | nM | 7.33 | Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (Q27V) | 11356104 |
| Protein kinase C delta type | Ki | = | 86.6 | nM | 7.06 | Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T8G) | 11356104 |
| Protein kinase C delta type | Ki | = | 417.0 | nM | 6.38 | Displacement of [3H]-PDBu from protein kinase C delta C1b domain mutant (P11G) | 11356104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11356104 | 10.1021/jm000488e | Protein kinase C delta type | 18 |
Data from ChEMBL 36 via Core Engine