Compound Detail
CHEMBL103214
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CC(C)[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL103214 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AMLYAMJWYAIXIA-JZJXAQOMSA-N |
2
Targets
2
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 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.58 | nM | 9.24 | Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen | 10447947 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 860.0 | nM | 6.07 | Inhibition of alpha IIb beta-3 integrin 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