Compound Detail
CHEMBL410050
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CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL410050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGIHRGIMRVRYKO-CYDGBPFRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
-3.68
ALogP
7
HBA
8
HBD
235.9
PSA (Ų)
0.10
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.52 | 8.4567 | 0.0 | 3 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.03 | nM | 10.52 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor hig... | 18303826 |
| Integrin alpha-V/beta-3 | IC50 | = | 5.6 | nM | 8.25 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by ... | 18303826 |
| Integrin alpha-V/beta-5 | IC50 | = | 94.0 | nM | 7.03 | Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by ... | 18303826 |
| Integrin alpha-V/beta-3 | IC50 | = | 251.0 | nM | 6.6 | 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