Compound Detail
CHEMBL102121
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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2c(s1)CCCC2
Basic Information
| ChEMBL ID | CHEMBL102121 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PACZQPQCHDGDJM-BDTNDASRSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
1.56
ALogP
7
HBA
4
HBD
155.8
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.47 | 8.47 | 3.4 | 3 |
| Serine protease 1 CHEMBL3769 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 3.4 | nM | 8.47 | Binding affinity to human thrombin | 14761180 |
| Prothrombin | Ki | = | 3.4 | nM | 8.47 | Inhibition of human alpha-thrombin. | 8759623 |
| Prothrombin | Ki | = | 3.4 | nM | 8.47 | Inhibition of human alpha-thrombin | 18053726 |
| Serine protease 1 | Ki | = | 4.4 | nM | 8.36 | Inhibition of bovine trypsin | 8759623 |
| Unchecked | Ki | = | 4.4 | nM | 8.36 | Inhibition of bovine trypsin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 2 |
| 14761180 | 10.1021/jm030493t | Prothrombin | 1 |
| 14761180 | 10.1021/jm030493t | Thrombin & trypsin | 1 |
| 8759623 | 10.1021/jm9603274 | Prothrombin | 1 |
| 8759623 | 10.1021/jm9603274 | Serine protease 1 | 1 |
| 8759623 | 10.1021/jm9603274 | Unchecked | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine