Compound Detail
CHEMBL338439
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Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL338439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBXMYCNAAVLIET-SUPILHGUSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
678.8
MW (Da)
2.89
ALogP
10
HBA
4
HBD
188.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 9.74 | 9.74 | 0.2 | 2 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 | IC50 | = | 0.18 | nM | 9.74 | Alpha-5 beta-1 antagonism using an ELISA assay | 14698164 |
| Integrin alpha-5/beta-1 | IC50 | = | 0.18 | nM | 9.74 | Inhibition of alpha5-beta1 integrin receptor in ELISA | 15974570 |
| Integrin alpha-V/beta-1 | IC50 | = | 49.0 | nM | 7.31 | Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion o... | 14698164 |
| Integrin alpha-V/beta-3 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor | 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