Compound Detail
CHEMBL403768
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CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL403768 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CWBJELZFIFDKMX-QXTIUPHPSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
625.8
MW (Da)
3.64
ALogP
7
HBA
5
HBD
153.3
PSA (Ų)
0.07
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas.
IC50 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 4.5 | nM | 8.35 | Binding activity against human alpha thrombin | 14761180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14761180 | 10.1021/jm030493t | Prothrombin | 2 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine