Compound Detail
CHEMBL406912
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N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL406912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIBGFNHGJUQMPO-QAETUUGQSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
-2.78
ALogP
7
HBA
8
HBD
235.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.8 | 8.1033 | 0.2 | 3 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.06 | 7.06 | 86.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.16 | nM | 9.8 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor hig... | 18303826 |
| Integrin alpha-V/beta-3 | IC50 | = | 5.15 | nM | 8.29 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by ... | 18303826 |
| Integrin alpha-V/beta-5 | IC50 | = | 86.6 | nM | 7.06 | Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by ... | 18303826 |
| Integrin alpha-V/beta-3 | IC50 | = | 600.0 | nM | 6.22 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low... | 18303826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18303826 | 10.1021/jm701214z | Integrin alpha-V/beta-3 | 5 |
| 18303826 | 10.1021/jm701214z | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine