Compound Detail
CHEMBL2385658
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C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2385658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOHPUIQBYKQHCJ-SDTRJBJHSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
2.06
ALogP
9
HBA
5
HBD
149.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.7 | 7.76 | 2.0 | 3 |
| SK-MEL-28 CHEMBL614919 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 6.18 | 6.18 | 659.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human Hs683 cells after 3 days by MTT assay | 23706005 |
| NON-PROTEIN TARGET | IC50 | = | 3.0 | nM | 8.52 | Cytotoxicity against human U373 cells after 3 days by MTT assay | 23706005 |
| SK-MEL-28 | IC50 | = | 5.0 | nM | 8.3 | Cytotoxicity against human SK-MEL-28 cells after 3 days by MTT assay | 23706005 |
| MCF7 | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity against human MCF7 cells after 3 days by MTT assay | 23706005 |
| B16-F10 | IC50 | = | 659.0 | nM | 6.18 | Cytotoxicity against mouse B16F10 cells after 3 days by MTT assay | 23706005 |
| NON-PROTEIN TARGET | IC50 | = | 877.0 | nM | 6.06 | Cytotoxicity against mouse CT26.WT cells after 3 days by MTT assay | 23706005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23706005 | 10.1021/np400034d | NON-PROTEIN TARGET | 3 |
| 23706005 | 10.1021/np400034d | B16-F10 | 1 |
| 23706005 | 10.1021/np400034d | SK-MEL-28 | 1 |
| 23706005 | 10.1021/np400034d | A549 | 1 |
| 23706005 | 10.1021/np400034d | PC-3 | 1 |
| 23706005 | 10.1021/np400034d | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine