Compound Detail
CHEMBL510461
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O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCn3ncnn3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
Basic Information
| ChEMBL ID | CHEMBL510461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKQREXBADBSYJI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
685.2
MW (Da)
5.40
ALogP
9
HBA
2
HBD
141.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytosolic phospholipase A2 CHEMBL3816 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Blood CHEMBL613615 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Blood CHEMBL613416 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytosolic phospholipase A2 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human cytosolic PLA2alpha by GLU micelle assay | 19178292 |
| Blood | IC50 | = | 450.0 | nM | 6.35 | Inhibition of A23187-induced TBX2 release in Sprague-Dawley rat whole blood | 19178292 |
| Blood | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of A23187-induced TBX2 release in human whole blood | 19178292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19178292 | 10.1021/jm8009876 | MC9 | 3 |
| 19178292 | 10.1021/jm8009876 | Blood | 2 |
| 19178292 | 10.1021/jm8009876 | Cytosolic phospholipase A2 | 1 |
Data from ChEMBL 36 via Core Engine