Compound Detail
CHEMBL460012
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N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)N[C@@H]2CCC[C@@H]3CC[C@@H](C1=O)N3C2=O
Basic Information
| ChEMBL ID | CHEMBL460012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYSBVCKSODARFZ-SEBNEYGDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
-2.22
ALogP
7
HBA
7
HBD
206.8
PSA (Ų)
0.12
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/alpha-5 CHEMBL3430893 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/alpha-5 | IC50 | = | 0.9 | nM | 9.05 | Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human pla... | 19195898 |
| Integrin alpha-V/beta-3 | IC50 | = | 5.64 | nM | 8.25 | Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human pla... | 19195898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19195898 | 10.1016/j.bmc.2009.01.006 | Integrin alpha-V/beta-3 | 1 |
| 19195898 | 10.1016/j.bmc.2009.01.006 | Integrin alpha-V/alpha-5 | 1 |
Data from ChEMBL 36 via Core Engine