Compound Detail
CHEMBL505589
CYCLOTHEONAMIDE E2 Enter ChEMBL ID:
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CC[C@H](C)[C@H]1NC(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c2ccccc2)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL505589 |
| Name | CYCLOTHEONAMIDE E2 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSNKBNIOHORIHX-MSQPAANESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
845.0
MW (Da)
-0.75
ALogP
10
HBA
10
HBD
294.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 13.0 | nM | 7.89 | Inhibition of thrombin | 9599274 |
| Unchecked | IC50 | = | 55.0 | nM | 7.26 | Inhibition of trypsin | 9599274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599274 | 10.1021/np970544n | Prothrombin | 1 |
| 9599274 | 10.1021/np970544n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine