Compound Detail
CHEMBL329081
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL329081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJTDBRLHPYYFBZ-XLIONFOSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
1.95
ALogP
6
HBA
3
HBD
124.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.94 | nM | 9.03 | Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 in... | 11738566 |
| Mus musculus | IC50 | = | 79.0 | nM | 7.1 | The ability of compound to inhibit the transformation of osteoblast-like cells o... | 11738566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11738566 | 10.1016/s0960-894x(01)00687-4 | Integrin alpha-V/beta-3 | 1 |
| 11738566 | 10.1016/s0960-894x(01)00687-4 | Mus musculus | 1 |
| 11738566 | 10.1016/s0960-894x(01)00687-4 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine