Compound Detail
CHEMBL316383
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CC(C)C[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL316383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIJVGRKHXXKHAE-DJHGOXGWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
609.8
MW (Da)
2.52
ALogP
7
HBA
3
HBD
152.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.37
Ki 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.78 | 6.78 | 165.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 165.0 | nM | 6.78 | Binding affinity against thrombin | 10498196 |
| Prothrombin | IC50 | = | 4300.0 | nM | 5.37 | Inhibitory activity against human thrombin | 10498196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498196 | 10.1016/s0960-894x(99)00418-7 | Prothrombin | 2 |
| 10498196 | 10.1016/s0960-894x(99)00418-7 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine