Compound Detail
CHEMBL2372171
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N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL2372171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWQCIVMCAIEOPT-XWLWVQCSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
-4.33
ALogP
8
HBA
9
HBD
227.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.96 | 7.1067 | 1.1 | 3 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 1.1 | nM | 8.96 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor hig... | 18303826 |
| Integrin alpha-V/beta-5 | IC50 | = | 128.0 | nM | 6.89 | Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by ... | 18303826 |
| Integrin alpha-V/beta-3 | IC50 | = | 530.0 | nM | 6.28 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by ... | 18303826 |
| Integrin alpha-V/beta-3 | IC50 | = | 840.0 | nM | 6.08 | 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