Compound Detail
CHEMBL443362
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N=C(N)NCCC[C@@H]1NC(=O)[C@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL443362 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HKLGBIAIHDSNGD-INDMIFKZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
-3.22
ALogP
8
HBA
8
HBD
245.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.19 | 7.84 | 6.5 | 2 |
| Integrin alpha-V/alpha-5 CHEMBL3430893 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 6.5 | nM | 8.19 | Displacement of [125I] echistatin from alphaVbeta3 integrin isolated from human ... | 22621422 |
| Integrin alpha-V/alpha-5 | IC50 | = | 21.0 | nM | 7.68 | Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human pla... | 19195898 |
| Integrin alpha-V/beta-3 | IC50 | = | 32.6 | nM | 7.49 | Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human pla... | 19195898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22621422 | 10.1021/jm2016232 | Unchecked | 4 |
| 19195898 | 10.1016/j.bmc.2009.01.006 | Integrin alpha-V/beta-3 | 3 |
| 22621422 | 10.1021/jm2016232 | Integrin alpha-V/beta-3 | 3 |
| 22621422 | 10.1021/jm2016232 | HUVEC | 3 |
| 19195898 | 10.1016/j.bmc.2009.01.006 | Integrin alpha-V/alpha-5 | 1 |
Data from ChEMBL 36 via Core Engine