Compound Detail
CHEMBL3319235
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C=Cc1cnc(NC[C@@H]2C[C@]3(CC(C(=O)NC[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)O)=NO3)CN2C(=O)OCCCC)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3319235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQOFOSAJQMWIAT-RSDZZNSJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
659.8
MW (Da)
2.46
ALogP
10
HBA
5
HBD
204.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 | IC50 | = | 0.39 | nM | 9.41 | Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-fr... | 24568695 |
| Integrin alpha-V/beta-3 | IC50 | = | 87.0 | nM | 7.06 | Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-fr... | 24568695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-3 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine