Compound Detail
CHEMBL516978
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Cc1cc(COc2ccc(N3CCC([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL516978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJHSZEIWFDSULF-GITCGBDTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.87
ALogP
7
HBA
3
HBD
130.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613416 | IC50 | 9.38 | 9.38 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | IC50 | = | 0.42 | nM | 9.38 | Inhibition of TNFalpha production in human whole blood | 19095454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19095454 | 10.1016/j.bmc.2008.11.067 | Unchecked | 3 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Blood | 1 |
Data from ChEMBL 36 via Core Engine