Compound Detail
CHEMBL400876
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C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL400876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAWRNCRYFFPACC-PSFZZMHHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
1.57
ALogP
9
HBA
5
HBD
145.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Kasumi 1 CHEMBL613988 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 90.0 | nM | 7.05 | Cytotoxicity against human HT-29 cells incubated for 72 hrs by SRB assay | 27983842 |
| Kasumi 1 | IC50 | = | 97.0 | nM | 7.01 | Cytotoxicity against human Kasumi-1 cells incubated for 48 hrs by MTS assay | 27983842 |
| MV4-11 | IC50 | = | 99.0 | nM | 7.0 | Cytotoxicity against human MV4-11 cells incubated for 48 hrs by MTS assay | 27983842 |
| NON-PROTEIN TARGET | IC50 | = | 120.0 | nM | 6.92 | Cytotoxicity against human BCG823 cells after 48 hrs by sulforhodamine B assay | 17844995 |
| Bel-7402 | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human Bel7402 cells after 48 hrs by sulforhodamine B assay | 17844995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17844995 | 10.1021/np070150o | NON-PROTEIN TARGET | 1 |
| 17844995 | 10.1021/np070150o | Bel-7402 | 1 |
| 27983842 | 10.1021/acs.jnatprod.6b00924 | NCI-H1299 | 1 |
| 27983842 | 10.1021/acs.jnatprod.6b00924 | Kasumi 1 | 1 |
| 27983842 | 10.1021/acs.jnatprod.6b00924 | MV4-11 | 1 |
| 27983842 | 10.1021/acs.jnatprod.6b00924 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine