Compound Detail
CHEMBL471675
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O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL471675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLCFOKYQRPBDTP-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
4.59
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Integrin alpha-V CHEMBL3660 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 7.4 | 6.3 | 40.0 | 3 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 2.0 | nM | 8.7 | Binding affinity to human integrin alphavbeta3 receptor by TRF assay | 19081719 |
| Integrin alpha-V | IC50 | = | 14.0 | nM | 7.85 | Binding affinity to human integrin alphavbeta5 receptor by TRF assay | 19081719 |
| HUVEC | IC50 | = | 40.0 | nM | 7.4 | Inhibition of HUVEC migration after 4 hrs | 19081719 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 167.0 | nM | 6.78 | Binding affinity to human integrin alpha2beta3 receptor by TRF assay | 19081719 |
| HUVEC | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of VEGF-induced HUVEC proliferation after 48 hrs | 19081719 |
| HUVEC | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of FGF-induced HUVEC proliferation after 48 hrs | 19081719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19081719 | 10.1016/j.bmcl.2008.11.074 | HUVEC | 3 |
| 19081719 | 10.1016/j.bmcl.2008.11.074 | Unchecked | 2 |
| 19081719 | 10.1016/j.bmcl.2008.11.074 | Integrin alpha-V/beta-3 | 1 |
| 19081719 | 10.1016/j.bmcl.2008.11.074 | Integrin alpha-V | 1 |
| 19081719 | 10.1016/j.bmcl.2008.11.074 | Integrin alpha-IIb/beta-3 | 1 |
| 19081719 | 10.1016/j.bmcl.2008.11.074 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine