Compound Detail
CHEMBL2333591
WITHAMETELIN O 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]3C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2333591 |
| Name | WITHAMETELIN O |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDXNBCJROMNCKV-YAZLIRBPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.35
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.96 | 5.74 | 1100.0 | 2 |
| U-251 CHEMBL615022 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.34 | 5.34 | 4600.0 | 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 | Cytotoxicity against human U87 cells after 72 hrs by MTS assay | 23252848 |
| U-251 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human U251 cells after 72 hrs by MTS assay | 23252848 |
| NON-PROTEIN TARGET | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human MDA1986 cells after 72 hrs by MTS assay | 23252848 |
| MRC5 | IC50 | = | 4600.0 | nM | 5.34 | 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 | 3 |
| 23252848 | 10.1021/np300766p | MRC5 | 2 |
| 23252848 | 10.1021/np300766p | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine