Compound Detail
CHEMBL206418
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N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL206418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVGJPCGVLIPRKV-UXHICEINSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
1.37
ALogP
5
HBA
5
HBD
148.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.78 | 8.775 | 1.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 168.0 | s | Canis lupus familiaris |
| F | 35.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1.68 | nM | 8.78 | Inhibition of thrombin | 16517159 |
| Prothrombin | IC50 | = | 1.7 | nM | 8.77 | Inhibition of thrombin by chromogenic assay | 16460939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Rattus norvegicus | 2 |
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Canis familiaris | 2 |
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Prothrombin | 1 |
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine