Compound Detail
CHEMBL3230271
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CC(=O)c1ccc(OCC(O)COc2ccc3c(O)c([N+](=O)[O-])c(=O)oc3c2)c(C)c1O
Basic Information
| ChEMBL ID | CHEMBL3230271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLCBDNBMEORBPN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
2.44
ALogP
10
HBA
3
HBD
169.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileum CHEMBL613680 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ileum | IC50 | = | 500.0 | nM | 6.3 | Antagonism of slow reacting substance of anaphylaxis-induced effect in guinea pi... | 84871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 84871 | 10.1021/jm00188a007 | Ileum | 1 |
Data from ChEMBL 36 via Core Engine