Compound Detail
CHEMBL2333167
WITHAMETELIN Enter ChEMBL ID:
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C=C1C(=O)O[C@@H]2C[C@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2333167 |
| Name | WITHAMETELIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUGZOXCXHGEACS-FIPVAASQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
5.19
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.0 | 5.785 | 1000.0 | 2 |
| U-251 CHEMBL615022 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human U87 cells after 72 hrs by MTS assay | 23252848 |
| U-251 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human U251 cells after 72 hrs by MTS assay | 23252848 |
| NON-PROTEIN TARGET | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human MDA1986 cells after 72 hrs by MTS assay | 23252848 |
| MRC5 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay | 23252848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23252848 | 10.1021/np300766p | U-251 | 5 |
| 23252848 | 10.1021/np300766p | MRC5 | 2 |
| 23252848 | 10.1021/np300766p | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine