Compound Detail
CHEMBL1775026
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C/C=C/C(=O)OC[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL1775026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAONGUOLWOWJMF-UPYXCDPISA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
873.0
MW (Da)
3.14
ALogP
16
HBA
5
HBD
226.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BJ CHEMBL614358 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.71 | 5.71 | 1940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BJ | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by cal... | 21438635 |
| CCRF-CEM | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by ca... | 21438635 |
| A549 | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human A549 cells assessed as viable cells after 72 hrs by c... | 21438635 |
| MCF7 | IC50 | = | 840.0 | nM | 6.08 | Cytotoxicity against human MCF7 cells assessed as viable cells after 72 hrs by c... | 21438635 |
| G-361 | IC50 | = | 890.0 | nM | 6.05 | Cytotoxicity against human G361 cells assessed as viable cells after 72 hrs by c... | 21438635 |
| NON-PROTEIN TARGET | IC50 | = | 940.0 | nM | 6.03 | Cytotoxicity against human T98 cells assessed as viable cells after 72 hrs by ca... | 21438635 |
| HeLa | IC50 | = | 1940.0 | nM | 5.71 | Cytotoxicity against human HeLa cells assessed as viable cells after 72 hrs by c... | 21438635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21438635 | 10.1021/jm101648h | CCRF-CEM | 14 |
| 21438635 | 10.1021/jm101648h | MCF7 | 1 |
| 21438635 | 10.1021/jm101648h | G-361 | 1 |
| 21438635 | 10.1021/jm101648h | HeLa | 1 |
| 21438635 | 10.1021/jm101648h | HOS | 1 |
| 21438635 | 10.1021/jm101648h | A549 | 1 |
| 21438635 | 10.1021/jm101648h | NON-PROTEIN TARGET | 1 |
| 21438635 | 10.1021/jm101648h | HCT-116 | 1 |
| 21438635 | 10.1021/jm101648h | BJ | 1 |
Data from ChEMBL 36 via Core Engine