Compound Detail
CHEMBL89249
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CC1(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)CCCn2c(CCC3CCNCC3)nnc21
Basic Information
| ChEMBL ID | CHEMBL89249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEJKHYQTPOZVIX-DQUNLGLBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
1.76
ALogP
8
HBA
4
HBD
147.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.57 | 8.155 | 2.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of thrombin-induced human gel-filtered platelet aggregation | 11551763 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 18.3 | nM | 7.74 | 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 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine