Compound Detail
CHEMBL68513
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CCC(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL68513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVCGZZMJIGSWHX-CDDDFZJFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
3.53
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 8200.0 | nM | 5.09 | Inhibitory activity against LPS-induced NO production in mouse peritoneal macrop... | 9873511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873511 | 10.1016/s0960-894x(98)00391-6 | Rattus norvegicus | 2 |
| 9873511 | 10.1016/s0960-894x(98)00391-6 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine