Compound Detail
CHEMBL3356173
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Basic Information
| ChEMBL ID | CHEMBL3356173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRLSGXAAVBXUNS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
4.50
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion ... | 25408832 |
| Integrin alpha-V/beta-6 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion ... | 25408832 |
| Integrin alpha-V/beta-8 | IC50 | = | 158.49 | nM | 6.8 | Inhibition of integrin alphavbeta8 (unknown origin)-mediated K562 cell adhesion ... | 25408832 |
| Integrin alpha-V/beta-3 | IC50 | = | 199.53 | nM | 6.7 | Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion ... | 25408832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25408832 | 10.1021/ml5002079 | Integrin alpha-V/beta-3 | 1 |
| 25408832 | 10.1021/ml5002079 | Integrin alpha-V/beta-6 | 1 |
| 25408832 | 10.1021/ml5002079 | Integrin alpha-V/beta-5 | 1 |
| 25408832 | 10.1021/ml5002079 | Integrin alpha-V/beta-8 | 1 |
| 25408832 | 10.1021/ml5002079 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine