Compound Detail
CHEMBL323924
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O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2ncsc2c1
Basic Information
| ChEMBL ID | CHEMBL323924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVILZPGXJJNTRY-UWJYYQICSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.16
ALogP
7
HBA
3
HBD
124.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin | 11738567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11738567 | 10.1016/s0960-894x(01)00666-7 | Integrin alpha-V/beta-3 | 1 |
| 11738567 | 10.1016/s0960-894x(01)00666-7 | Integrin alpha-IIb/beta-3 | 1 |
| 11738567 | 10.1016/s0960-894x(01)00666-7 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine