Compound Detail
CHEMBL2371899
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N=C(N)NCCC[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL2371899 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DZUCEYPUEFNCRE-OUIYTQGXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
672.7
MW (Da)
-1.09
ALogP
7
HBA
9
HBD
244.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.48 | 6.48 | 331.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 5.5 | nM | 8.26 | Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor | 16509596 |
| Integrin alpha-V/beta-3 | IC50 | = | 331.8 | nM | 6.48 | 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