Compound Detail
CHEMBL122331
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CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL122331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFZNRMMNIPIRFG-RPLLCQBOSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.8
MW (Da)
4.94
ALogP
6
HBA
3
HBD
126.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.18 | 6.18 | 657.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1430.0 | nM | Rattus norvegicus |
| F | 60.0 | % | Rattus norvegicus |
| T1/2 | 0.5833 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 3.0 | nM | 8.52 | In vitro inhibitory activity against human thrombin(IIa) | 9371237 |
| Serine protease 1 | Ki | = | 657.0 | nM | 6.18 | In vitro inhibitory activity against bovine trypsin | 9371237 |
| Coagulation factor X | Ki | = | 4400.0 | nM | 5.36 | In vitro inhibitory activity against Coagulation factor X | 9371237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9371237 | 10.1021/jm970493r | Rattus norvegicus | 4 |
| 9371237 | 10.1021/jm970493r | No relevant target | 2 |
| 9371237 | 10.1021/jm970493r | Prothrombin | 1 |
| 9371237 | 10.1021/jm970493r | Serine protease 1 | 1 |
| 9371237 | 10.1021/jm970493r | Coagulation factor X | 1 |
| 9371237 | 10.1021/jm970493r | ADMET | 1 |
Data from ChEMBL 36 via Core Engine