Compound Detail
CHEMBL313790
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N=C(N)NCCC[C@H](NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@H]1Cc1ccccc1)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL313790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWERQAONXGOPNU-LOSJGSFVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
1.99
ALogP
7
HBA
4
HBD
161.6
PSA (Ų)
0.09
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.47 | 5.47 | 3400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | IC50 | = | 96.0 | nM | 7.02 | Inhibitory concentration required against trypsin was determined | 10498197 |
| Prothrombin | IC50 | = | 3400.0 | nM | 5.47 | Inhibitory concentration required against thrombin was determined | 10498197 |
| Prothrombin | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of human alpha-thrombin | 18053726 |
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 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine