Compound Detail
CHEMBL312929
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O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL312929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSKOAKSLUAJDDL-QHCPKHFHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
2.26
ALogP
8
HBA
4
HBD
135.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.24 | 9.365 | 0.1 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.058 | nM | 10.24 | Inhibitory activity was determined against human vitronectin receptor (alpha V b... | 15109653 |
| Homo sapiens | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human vascular smooth muscle proliferation was determined | 15109653 |
| Integrin alpha-V/beta-3 | IC50 | = | 3.26 | nM | 8.49 | Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma ... | 22959246 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 660.0 | nM | 6.18 | Inhibitory activity was determined against human alpha IIb beta3 integrin | 15109653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109653 | 10.1016/s0960-894x(04)00293-8 | Integrin alpha-V/beta-3 | 1 |
| 15109653 | 10.1016/s0960-894x(04)00293-8 | Integrin alpha-IIb/beta-3 | 1 |
| 15109653 | 10.1016/s0960-894x(04)00293-8 | Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | 1 |
| 15109653 | 10.1016/s0960-894x(04)00293-8 | Homo sapiens | 1 |
| 22959246 | 10.1016/j.bmcl.2012.07.061 | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine