Compound Detail
CHEMBL3092237
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CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)c5ccc(Cl)cc5)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL3092237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDWMVJKGCSQFHQ-CTFQECDYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
625.2
MW (Da)
4.84
ALogP
8
HBA
2
HBD
122.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.76 | 5.745 | 1720.0 | 2 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.59 | 5.59 | 2550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay | 24273633 |
| NON-PROTEIN TARGET | IC50 | = | 1720.0 | nM | 5.76 | Cytotoxicity against human JMAR cells after 72 hrs by MTS assay | 24273633 |
| NON-PROTEIN TARGET | IC50 | = | 1850.0 | nM | 5.73 | Cytotoxicity against human DRO 81-1 cells after 72 hrs by MTS assay | 24273633 |
| SK-MEL-28 | IC50 | = | 2250.0 | nM | 5.65 | Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay | 24273633 |
| MRC5 | IC50 | = | 2550.0 | nM | 5.59 | Cytotoxicity against human MRC5 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