Compound Detail
CHEMBL29309
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COc1ccc(CCNC(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc4ccccc4)CN23)cc1
Basic Information
| ChEMBL ID | CHEMBL29309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAQFSYAUNUEGJW-ZBKIVJSUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.8
MW (Da)
0.10
ALogP
8
HBA
5
HBD
181.4
PSA (Ų)
0.09
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.35 | 9.35 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.45 | nM | 9.35 | Inhibitory concentration against thrombin. | 10212122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212122 | 10.1021/jm980354p | Prothrombin | 2 |
| 10212122 | 10.1021/jm980354p | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine