Compound Detail
CHEMBL2333166
WITHAMETELIN L 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]3C[C@@H](O)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2333166 |
| Name | WITHAMETELIN L |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZNYGGIUGIZTBU-MCMIQRFLSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
4.16
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.24 | 5.94 | 570.0 | 2 |
| U-251 CHEMBL615022 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human K562 cells after 48 hrs | 17583953 |
| NON-PROTEIN TARGET | IC50 | = | 570.0 | nM | 6.24 | Cytotoxicity against human U87 cells after 72 hrs by MTS assay | 23252848 |
| U-251 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human U251 cells after 72 hrs by MTS assay | 23252848 |
| BGC-823 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human BGC823 cells after 48 hrs | 17583953 |
| A549 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human A549 cells after 48 hrs | 17583953 |
| NON-PROTEIN TARGET | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human MDA1986 cells after 72 hrs by MTS assay | 23252848 |
| MRC5 | IC50 | = | 4200.0 | nM | 5.38 | 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 |
| 17583953 | 10.1021/np070096b | A549 | 1 |
| 17583953 | 10.1021/np070096b | BGC-823 | 1 |
| 17583953 | 10.1021/np070096b | K562 | 1 |
Data from ChEMBL 36 via Core Engine