Compound Detail
CHEMBL3230269
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CCCc1cc(C(C)=O)ccc1OCC(O)COc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1
Basic Information
| ChEMBL ID | CHEMBL3230269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBSHAWJFLFEBKL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
3.38
ALogP
9
HBA
2
HBD
149.3
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileum CHEMBL613680 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ileum | IC50 | = | 700.0 | nM | 6.16 | 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