Compound Detail
CHEMBL539338
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Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@H]2O
Basic Information
| ChEMBL ID | CHEMBL539338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXPGXICNBPAFLM-NTZOAZHJSA-N |
| Parent Compound | CHEMBL1189738 |
| Active Moiety | CHEMBL1189738 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
-4.95
ALogP
8
HBA
10
HBD
256.1
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 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.88 | 6.88 | 132.9 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 6.39 | 6.39 | 411.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 132.9 | nM | 6.88 | Displacement of [125I]-echistatin from alphavbeta3 integrin receptor | 16302808 |
| Integrin alpha-V/beta-5 | IC50 | = | 411.5 | nM | 6.39 | Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor | 16302808 |
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 |
Data from ChEMBL 36 via Core Engine