Compound Detail
CHEMBL3319231
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Basic Information
| ChEMBL ID | CHEMBL3319231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQDWPOURVPAZAM-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
-0.52
ALogP
5
HBA
6
HBD
170.3
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.0 | 7.46 | 10.0 | 2 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 6.5 | 6.5 | 317.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 9.0 | nM | 8.05 | Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-f... | 24568695 |
| Integrin alpha-V/beta-3 | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-fr... | 24568695 |
| Integrin alpha-V/beta-5 | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-ba... | 24568695 |
| Integrin alpha-V/beta-3 | IC50 | = | 120.0 | nM | 6.92 | Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-ba... | 24568695 |
| Integrin alpha-V/beta-1 | IC50 | = | 317.0 | nM | 6.5 | Antagonist activity at alphavbeta1 integrin receptor (unknown origin) by cell-ba... | 24568695 |
| Integrin alpha-5/beta-1 | IC50 | = | 70000.0 | nM | 4.16 | Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-ba... | 24568695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-3 | 2 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-IIb/beta-3 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-5/beta-1 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-1 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine