Compound Detail
CHEMBL207187
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N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL207187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRDFCCAUTIAPJQ-UXHICEINSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
1.59
ALogP
5
HBA
5
HBD
148.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 100.1 | s | Canis lupus familiaris |
| F | 34.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 2.7 | nM | 8.57 | Inhibition of thrombin by chromogenic assay | 16460939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Canis familiaris | 2 |
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine