Compound Detail
CHEMBL3622610
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NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3622610 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PEKCKCSKJLOOLM-KKUMJFAQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
-1.08
ALogP
5
HBA
6
HBD
183.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 12500.0 | nM | 4.9 | Antagonist activity at GP2b/3a receptor (unknown origin) assessed as inhibition ... | 26298494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26298494 | 10.1016/j.ejmech.2015.07.016 | Integrin alpha-IIb/beta-3 | 4 |
| 26298494 | 10.1016/j.ejmech.2015.07.016 | Mus musculus | 1 |
| 26298494 | 10.1016/j.ejmech.2015.07.016 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine