Compound Detail
CHEMBL381590
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CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@]1(Cc1ccccc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL381590 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | IKBMFRHCMUKOBA-ZAUAPEEVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
704.7
MW (Da)
-0.66
ALogP
7
HBA
7
HBD
238.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.03 | 7.03 | 93.9 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.15 | 6.15 | 704.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 93.9 | nM | 7.03 | Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor | 16509596 |
| Integrin alpha-V/beta-3 | IC50 | = | 704.4 | nM | 6.15 | Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor | 16509596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509596 | 10.1021/jm0511334 | Integrin alpha-V/beta-3 | 1 |
| 16509596 | 10.1021/jm0511334 | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine