Compound Detail
CHEMBL93549
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COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL93549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSHTULLJXFHMCL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
2.03
ALogP
9
HBA
2
HBD
152.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 560.0 | nM | 6.25 | In vitro thrombin inhibition | 10522702 |
| Serine protease 1 | IC50 | = | 18000.0 | nM | 4.75 | 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