Compound Detail
CHEMBL381663
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Basic Information
| ChEMBL ID | CHEMBL381663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMSKKXXFLOGWFX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
3.19
ALogP
7
HBA
2
HBD
114.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.11 | 8.955 | 0.8 | 2 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.32 | 6.32 | 474.0 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 5.62 | 5.62 | 2420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.77 | nM | 9.11 | Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells | 16298127 |
| Integrin alpha-V/beta-3 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of Integrin alphav-beta3 receptor by SPRA assay | 16298127 |
| Integrin alpha-V/beta-5 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line | 16298127 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 474.0 | nM | 6.32 | Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay | 16298127 |
| Integrin alpha-V/beta-6 | IC50 | = | 2420.0 | nM | 5.62 | Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line | 16298127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-3 | 2 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-IIb/beta-3 | 1 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-5 | 1 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-6 | 1 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine