Compound Detail
CHEMBL139242
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CC(C)OC(=O)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL139242 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WQIKVOZGRZYJOV-HBMCJLEFSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
1.13
ALogP
8
HBA
4
HBD
168.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.96 | 8.96 | 1.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 32.0 | % | Rattus norvegicus |
| F | 71.0 | % | Canis lupus familiaris |
| F | 32.0 | % | Rattus norvegicus |
| F | 71.0 | % | Canis lupus familiaris |
| T1/2 | 0.9667 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.1 | nM | 8.96 | Inhibitory activity against thrombin. | 12238922 |
| Prothrombin | Ki | = | 1.1 | nM | 8.96 | Inhibition of human alpha-thrombin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238922 | 10.1021/jm011110z | ADMET | 2 |
| 12238922 | 10.1021/jm011110z | Prothrombin | 1 |
| 12238922 | 10.1021/jm011110z | Rattus norvegicus | 1 |
| 12238922 | 10.1021/jm011110z | Canis familiaris | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Rattus norvegicus | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine