Compound Detail
CHEMBL403929
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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
Basic Information
| ChEMBL ID | CHEMBL403929 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XNPQCHOSZVJBHP-BDTNDASRSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
1.75
ALogP
8
HBA
6
HBD
190.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.7 | 8.7 | 2.0 | 2 |
| Platelet CHEMBL4296519 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 3.0 | % | Eutheria |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.0 | nM | 8.7 | Binding affinity to human thrombin | 14761180 |
| Prothrombin | Ki | = | 2.0 | nM | 8.7 | Inhibition of human alpha-thrombin | 18053726 |
| Platelet | IC50 | = | 30.0 | nM | 7.52 | Antithrombotic activity assessed as inhibition of alpha-thrombin-induced human p... | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 4 |
| 14761180 | 10.1021/jm030493t | Prothrombin | 1 |
| 14761180 | 10.1021/jm030493t | Canis familiaris | 1 |
| 14761180 | 10.1021/jm030493t | Oryctolagus cuniculus | 1 |
| 14761180 | 10.1021/jm030493t | ADMET | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Platelet | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine