Compound Detail
CHEMBL126925
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O=C(NC[C@@H](C(=O)O)S(=O)(=O)c1ccccc1)C1=NOC2(CCC(CNc3ncc[nH]3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL126925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXDNOSCPUWVWCC-TUAABQIMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
1.57
ALogP
8
HBA
4
HBD
162.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Integrin alpha-V/beta-3 and alpha-IIb/beta 3 CHEMBL2111443 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-1 | IC50 | = | 130.0 | nM | 6.89 | Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion o... | 14698164 |
| Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of platelet aggregation in human platelet-rich plasma alpha IIb beta-... | 14698164 |
| Integrin alpha-5/beta-1 | IC50 | = | 4700.0 | nM | 5.33 | Alpha-5 beta-1 antagonism using an ELISA assay | 14698164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698164 | 10.1016/j.bmcl.2003.10.057 | Integrin alpha-V/beta-1 | 1 |
| 14698164 | 10.1016/j.bmcl.2003.10.057 | Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | 1 |
| 14698164 | 10.1016/j.bmcl.2003.10.057 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine