Compound Detail
CHEMBL181587
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Basic Information
| ChEMBL ID | CHEMBL181587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSMMTBXFDLTZQF-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
5.46
ALogP
5
HBA
4
HBD
90.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.96 | 5.855 | 1100.0 | 2 |
| Beta tubulin CHEMBL3186 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP/cy... | 27525452 |
| NON-PROTEIN TARGET | IC50 | = | 1800.0 | nM | 5.75 | Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB... | 27525452 |
| Beta tubulin | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of tubulin polymerization interacting at the colchicine binding site. | 15686910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27525452 | 10.1021/acs.jnatprod.6b00118 | NON-PROTEIN TARGET | 2 |
| 15686910 | 10.1016/j.bmcl.2004.12.026 | Beta tubulin | 1 |
Data from ChEMBL 36 via Core Engine