Compound Detail
CHEMBL419795
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(C)c(S(=O)(=O)[C@@H](CNC(=O)C2=NOC3(CCC(CNc4nc5ccccc5[nH]4)CC3)C2)C(=O)O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL419795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSJOIRBVGVDOJC-NXKSLHRISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
3.65
ALogP
8
HBA
4
HBD
162.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Integrin alpha-V/beta-3 and alpha-IIb/beta 3 CHEMBL2111443 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 | IC50 | = | 170.0 | nM | 6.77 | Alpha-5 beta-1 antagonism using an ELISA assay | 14698164 |
| Integrin alpha-V/beta-1 | IC50 | = | 440.0 | nM | 6.36 | 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 | = | 7100.0 | nM | 5.15 | Inhibition of platelet aggregation in human platelet-rich plasma alpha IIb beta-... | 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