Compound Detail
CHEMBL309298
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CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL309298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCOAEUYHPZQNMJ-ATTQYFOMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
1.89
ALogP
7
HBA
3
HBD
152.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Ki 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 32.0 | nM | 7.5 | Inhibition of thrombin | 10498197 |
| Prothrombin | IC50 | = | 340.0 | nM | 6.47 | Inhibitory concentration required against thrombin was determined | 10498197 |
| Serine protease 1 | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory concentration required against trypsin was determined | 10498197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498197 | 10.1016/s0960-894x(99)00419-9 | Prothrombin | 2 |
| 10498197 | 10.1016/s0960-894x(99)00419-9 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine