Compound Detail
CHEMBL3326054
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CCN1CCN(Cc2c(O)c(OC)c(O)c3c2C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]32)CC1
Basic Information
| ChEMBL ID | CHEMBL3326054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCLRXKQICOPSQF-NSJDZECESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
-1.06
ALogP
11
HBA
5
HBD
152.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 6.71 | 6.71 | 195.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 195.0 | nM | 6.71 | Inhibition of LPS-induced IL6 production in human THP1 cells after 24 hrs | 25111439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25111439 | 10.1021/jm500901e | THP-1 | 2 |
| 25111439 | 10.1021/jm500901e | NON-PROTEIN TARGET | 1 |
| 25111439 | 10.1021/jm500901e | B-cell | 1 |
| 25111439 | 10.1021/jm500901e | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine