Compound Detail
CHEMBL3092241
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CC(=O)OC[C@]12C(=O)C=C[C@H](O)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3092241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGESPLGSOMIAOB-NSXHFEBNSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
2.90
ALogP
8
HBA
2
HBD
122.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.11 | 5.81 | 780.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 780.0 | nM | 6.11 | Cytotoxicity against human DRO 81-1 cells after 72 hrs by MTS assay | 24273633 |
| MDA-MB-231 | IC50 | = | 1150.0 | nM | 5.94 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay | 24273633 |
| SK-MEL-28 | IC50 | = | 1230.0 | nM | 5.91 | Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay | 24273633 |
| MRC5 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay | 24273633 |
| NON-PROTEIN TARGET | IC50 | = | 3060.0 | nM | 5.51 | Cytotoxicity against human JMAR cells after 72 hrs by MTS assay | 24273633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24273633 | 10.1021/ml400267q | NON-PROTEIN TARGET | 2 |
| 24273633 | 10.1021/ml400267q | MRC5 | 1 |
| 24273633 | 10.1021/ml400267q | SK-MEL-28 | 1 |
| 24273633 | 10.1021/ml400267q | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine