Compound Detail
CHEMBL7213
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Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(C)(=O)=O)C(c2ccccc2)c2ccccc2)ccc1CN
Basic Information
| ChEMBL ID | CHEMBL7213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQUOVYSIYIOGBC-XTEPFMGCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
2.81
ALogP
5
HBA
3
HBD
121.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 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 |
| Serine protease 1 CHEMBL3769 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 32.0 | nM | 7.5 | Binding affinity against human thrombin | 11909707 |
| Serine protease 1 | Ki | = | 110.0 | nM | 6.96 | Binding affinity against bovine trypsin | 11909707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Prothrombin | 1 |
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Serine protease 1 | 1 |
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine