Compound Detail
CHEMBL408195
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N=C(N)NCCC[C@@H]1NC(=O)[C@@]23CCCN2C(=O)[C@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL408195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVGKDHMQHAQBNH-NAHOBKRNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
-3.93
ALogP
7
HBA
8
HBD
235.9
PSA (Ų)
0.10
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.84 | 7.84 | 14.3 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.46 | 7.46 | 34.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 14.3 | nM | 7.84 | Displacement of [125I]Echistatin from human placental integrin alpha-V-beta-5 re... | 18343671 |
| Integrin alpha-V/beta-3 | IC50 | = | 34.4 | nM | 7.46 | Displacement of [125I]echistatin from human placental integrin alphaVbeta3 recep... | 18343671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18343671 | 10.1016/j.bmc.2008.02.080 | Integrin alpha-V/beta-3 | 1 |
| 18343671 | 10.1016/j.bmc.2008.02.080 | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine