Compound Detail
CHEMBL437072
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CCCCCCCN1C[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 | CHEMBL437072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNEZPOFKGHMQAC-XSLAGTTESA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
-1.65
ALogP
7
HBA
8
HBD
218.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.1 | 8.4667 | 0.1 | 3 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 9.06 | 7.9033 | 0.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.08 | nM | 10.1 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor hig... | 18303826 |
| Integrin alpha-V/beta-5 | IC50 | = | 0.88 | nM | 9.06 | Displacement of [125I]echistatin from human integrin alphaVbeta5 receptor high a... | 18303826 |
| Integrin alpha-V/beta-3 | IC50 | = | 2.84 | nM | 8.55 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by ... | 18303826 |
| Integrin alpha-V/beta-5 | IC50 | = | 36.1 | nM | 7.44 | Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by ... | 18303826 |
| Integrin alpha-V/beta-5 | IC50 | = | 62.3 | nM | 7.21 | Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor low... | 18303826 |
| Integrin alpha-V/beta-3 | IC50 | = | 178.0 | nM | 6.75 | 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 | 5 |
Data from ChEMBL 36 via Core Engine