Compound Detail
CHEMBL392303
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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 | CHEMBL392303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYSBVCKSODARFZ-BTFPBAQTSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
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 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 9.05 | 8.995 | 0.9 | 2 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.85 | 8.55 | 1.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 0.9 | nM | 9.05 | Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by ... | 18303826 |
| Integrin alpha-V/beta-5 | IC50 | = | 1.16 | nM | 8.94 | Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor | 16302808 |
| Integrin alpha-V/beta-3 | IC50 | = | 1.4 | nM | 8.85 | Displacement of [125I]-echistatin from alphavbeta3 integrin receptor | 16302808 |
| Integrin alpha-V/beta-3 | IC50 | = | 5.64 | nM | 8.25 | Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by ... | 18303826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302808 | 10.1021/jm050698x | Integrin alpha-V/beta-3 | 1 |
| 16302808 | 10.1021/jm050698x | Integrin alpha-V/beta-5 | 1 |
| 17169558 | 10.1016/j.bmcl.2006.11.085 | Integrin alpha-V/beta-3 | 1 |
| 18303826 | 10.1021/jm701214z | Integrin alpha-V/beta-3 | 1 |
| 18303826 | 10.1021/jm701214z | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine