Compound Detail
CHEMBL105553
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CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@H](CCCN=C(N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL105553 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XGQAWSAOLXSEBV-JZJXAQOMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
-2.18
ALogP
7
HBA
7
HBD
238.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen | 10447947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10447947 | 10.1021/jm970832g | Integrin alpha-V/beta-3 | 1 |
| 10447947 | 10.1021/jm970832g | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine