Compound Detail
CHEMBL2331656
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Cc1c(O)c2c(c(O)c1CO[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)C(=O)c1ccccc1C2=O
Basic Information
| ChEMBL ID | CHEMBL2331656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNWYOFNSRIQQEF-UPCNBGPOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
1.52
ALogP
8
HBA
4
HBD
139.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.76 | 4.755 | 17500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 16300.0 | nM | 4.79 | Cytotoxicity against human SKOV3 cells after 24 hrs by XTT assay | 24900668 |
| NON-PROTEIN TARGET | IC50 | = | 17500.0 | nM | 4.76 | Cytotoxicity against mouse DA-3 cells after 24 hrs by XTT assay | 24900668 |
| MCF7 | IC50 | = | 17200.0 | nM | 4.76 | Cytotoxicity against human MCF7 cells after 24 hrs by XTT assay | 24900668 |
| NON-PROTEIN TARGET | IC50 | = | 17700.0 | nM | 4.75 | Cytotoxicity against human ES2 cells after 24 hrs by XTT assay | 24900668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900668 | 10.1021/ml3002852 | ADMET | 4 |
| 24900668 | 10.1021/ml3002852 | Unchecked | 2 |
| 24900668 | 10.1021/ml3002852 | NON-PROTEIN TARGET | 2 |
| 24900668 | 10.1021/ml3002852 | MCF7 | 1 |
| 24900668 | 10.1021/ml3002852 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine