Compound Detail
CHEMBL329015
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O=C(N[C@@H](CNC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)C(=O)O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL329015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBJJRHHGGWEKRK-JLYSBYLFSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
1.66
ALogP
8
HBA
4
HBD
147.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 10.39 | 9.94 | 0.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 23.0 | % | Canis lupus familiaris |
| T1/2 | 6.25 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 0.041 | nM | 10.39 | Inhibition of thrombin-induced human gel-filtered platelet aggregation | 11551763 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 0.32 | nM | 9.49 | Inhibition of biotinylated fibrinogen binding to immobilized integrin GPIIb/IIIa | 11551763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11551763 | 10.1016/s0960-894x(01)00529-7 | Integrin alpha-IIb/beta-3 | 2 |
| 11551763 | 10.1016/s0960-894x(01)00529-7 | ADMET | 2 |
| 11551763 | 10.1016/s0960-894x(01)00529-7 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine