Compound Detail
CHEMBL126416
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Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(CN[C@H](CNc4ncc[nH]4)C3)C2)C(=O)O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL126416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFZRIJWHHIJYHI-CEXJFXJFSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
0.17
ALogP
9
HBA
6
HBD
186.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.64 | 6.64 | 230.0 | 2 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Integrin alpha-V/beta-3 and alpha-IIb/beta 3 CHEMBL2111443 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-1 | IC50 | = | 180.0 | nM | 6.75 | Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion o... | 14698164 |
| Integrin alpha-V/beta-3 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor | 15974570 |
| Integrin alpha-5/beta-1 | IC50 | = | 230.0 | nM | 6.64 | Alpha-5 beta-1 antagonism using an ELISA assay | 14698164 |
| Integrin alpha-5/beta-1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of alpha5-beta1 integrin receptor in ELISA | 15974570 |
| Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of platelet aggregation in human platelet-rich plasma alpha IIb beta-... | 14698164 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma | 15974570 |
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 |
| 15974570 | 10.1021/jm040224i | Integrin alpha-5/beta-1 | 1 |
| 15974570 | 10.1021/jm040224i | Integrin alpha-V/beta-3 | 1 |
| 15974570 | 10.1021/jm040224i | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine