Compound Detail
CHEMBL404371
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
O=C(O)CC1CCC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL404371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOXAQXBQXVXPHE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.31
ALogP
5
HBA
4
HBD
127.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.3 | 8.83 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.5 | nM | 9.3 | Antagonist activity against human integrin alphaVbeta3 expressed in CHO-K1 cells... | 33901899 |
| Integrin alpha-V/beta-3 | IC50 | = | 4.4 | nM | 8.36 | Displacement of vitronectin from integrin alphavbeta3 receptor | 18068982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18068982 | 10.1016/j.bmcl.2007.11.089 | Integrin alpha-V/beta-3 | 1 |
| 33901899 | 10.1016/j.ejmech.2021.113445 | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine