Compound Detail
CHEMBL1836345
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O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
Basic Information
| ChEMBL ID | CHEMBL1836345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNAHDNDQSUGXPO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1852791 |
| Active Moiety | CHEMBL1852791 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
2.84
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Integrin alpha-2/beta-3 CHEMBL2111461 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Platelet CHEMBL4296519 | IC50 | 5.02 | 5.02 | 9600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-2/beta-3 | IC50 | = | 6.8 | nM | 8.17 | Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets | 21852128 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor ... | 23757209 |
| Platelet | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of ADP-induced platelet aggregation in human platelet rich plasma by ... | 21852128 |
| Platelet | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of ADP-induced human platelet aggregation in platelet-rich plasma by ... | 23757209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21852128 | 10.1016/j.bmcl.2011.07.063 | Integrin alpha-2/beta-3 | 1 |
| 21852128 | 10.1016/j.bmcl.2011.07.063 | Platelet | 1 |
| 23757209 | 10.1016/j.bmc.2013.05.019 | Integrin alpha-IIb/beta-3 | 1 |
| 23757209 | 10.1016/j.bmc.2013.05.019 | Platelet | 1 |
Data from ChEMBL 36 via Core Engine