Compound Detail
CHEMBL316703
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COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4o3)C(=O)N3CCC(C)CC3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL316703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVTCEZMAQSROIP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
3.72
ALogP
7
HBA
2
HBD
127.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1580.0 | nM | 5.8 | In vitro thrombin inhibition | 10522702 |
| Serine protease 1 | IC50 | = | 6000.0 | nM | 5.22 | In vitro trypsin inhibition | 10522702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10522702 | 10.1016/s0960-894x(99)00483-7 | Prothrombin | 1 |
| 10522702 | 10.1016/s0960-894x(99)00483-7 | Serine protease 1 | 1 |
| 10522702 | 10.1016/s0960-894x(99)00483-7 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine