Compound Detail
CHEMBL342672
CYCLOTHEONAMIDE A Enter ChEMBL ID:
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N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL342672 |
| Name | CYCLOTHEONAMIDE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDWXSPKJKIUEQF-BIXWYCRZSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
731.8
MW (Da)
-1.74
ALogP
9
HBA
9
HBD
265.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.0 | 7.875 | 1.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 7.64 | 6.73 | 23.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.0 | nM | 9.0 | Inhibitory activity against thrombin. | 12238922 |
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of trypsin | 9599274 |
| Prothrombin | IC50 | = | 23.0 | nM | 7.64 | Inhibition of thrombin | 9599274 |
| Prothrombin | Ki | = | 180.0 | nM | 6.75 | Inhibition of thrombin | 21381769 |
| Prothrombin | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of factor 2a | 21035339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238922 | 10.1021/jm011110z | Prothrombin | 1 |
| 9599274 | 10.1021/np970544n | Prothrombin | 1 |
| 9599274 | 10.1021/np970544n | Unchecked | 1 |
| 21035339 | 10.1016/j.bmcl.2010.09.141 | Prothrombin | 1 |
| 21381769 | 10.1021/jm1012374 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine