Compound Detail
CHEMBL350114
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Cc1c(C)c(S(=O)(=O)NCC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c2c1OC(C)(C)CC2
Basic Information
| ChEMBL ID | CHEMBL350114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASSJINMPZYFYOZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
3.86
ALogP
7
HBA
3
HBD
143.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 28000.0 | nM | 4.55 | Compound was tested for inhibitory activity against thrombin | 10201829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10201829 | 10.1016/s0960-894x(99)00069-4 | Prothrombin | 1 |
| 10201829 | 10.1016/s0960-894x(99)00069-4 | Serine protease 1 | 1 |
| 10201829 | 10.1016/s0960-894x(99)00069-4 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine