Compound Detail
CHEMBL58839
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N=C(N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL58839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IACRPVCXCCKFSE-ROUUACIJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
-0.43
ALogP
7
HBA
8
HBD
232.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.4667 | 20.0 | 3 |
| Homo sapiens CHEMBL372 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... | 1447740 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... | 1447740 |
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... | 1447740 |
| Homo sapiens | IC50 | = | 1200.0 | nM | 5.92 | In vitro for its inhibitory activity against platelet aggregation induced by ADP | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1447740 | 10.1021/jm00101a017 | Unchecked | 3 |
| - | 10.1016/0960-894X(95)00329-R | Homo sapiens | 1 |
| 1447740 | 10.1021/jm00101a017 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine