Compound Detail
CHEMBL333969
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COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(C(=N)N)cs1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL333969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSPQMWDIHSJKDD-LADGPHEKSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
3.20
ALogP
6
HBA
4
HBD
137.6
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 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.77 | 9.77 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14166.67 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 8619.88 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.17 | nM | 9.77 | In vitro inhibition constant (Ki) against human thrombin | 12904065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12904065 | 10.1021/jm030025j | Rattus norvegicus | 2 |
| 12904065 | 10.1021/jm030025j | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine