Compound Detail
CHEMBL139051
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NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL139051 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OCAIFHUWTIDPNU-KSZLIROESA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
0.26
ALogP
7
HBA
5
HBD
179.1
PSA (Ų)
0.17
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.54 | 9.54 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 19.0 | % | Eutheria |
| F | 24.0 | % | Canis lupus familiaris |
| T1/2 | 0.65 | hr | Rattus norvegicus |
| T1/2 | 1.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.29 | nM | 9.54 | Inhibitory activity against thrombin. | 12238922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238922 | 10.1021/jm011110z | ADMET | 4 |
| 12238922 | 10.1021/jm011110z | Prothrombin | 2 |
| 12238922 | 10.1021/jm011110z | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine