Compound Detail
CHEMBL331571
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COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)nc1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL331571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCMLBGYSMMFAEB-UKILVPOCSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
2.53
ALogP
6
HBA
4
HBD
150.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.77 | 10.77 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 26066.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 80383.33 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 26484.55 | nM | Rattus norvegicus |
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 1.35 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.017 | nM | 10.77 | In vitro inhibition constant (Ki) against human thrombin | 12904065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12904065 | 10.1021/jm030025j | Rattus norvegicus | 8 |
| 12904065 | 10.1021/jm030025j | Prothrombin | 1 |
| 12904065 | 10.1021/jm030025j | ADMET | 1 |
Data from ChEMBL 36 via Core Engine