Compound Detail
CHEMBL435344
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COC(=O)CCCCNC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
Basic Information
| ChEMBL ID | CHEMBL435344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNZFIWMKYDAKEB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
657.7
MW (Da)
0.98
ALogP
14
HBA
6
HBD
218.4
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| CHO CHEMBL613853 | IC50 | 7.08 | 6.77 | 83.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 67.0 | nM | 7.17 | Compound was tested for the drug concentration that inhibited cell growth by 50%... | 9526570 |
| CHO | IC50 | = | 83.0 | nM | 7.08 | Drug concentration that inhibit cell growth by 50% compared to un treated contro... | 9526570 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Compound was tested for the drug concentration that inhibited cell growth by 50%... | 9526570 |
| CHO | IC50 | = | 350.0 | nM | 6.46 | Compound was tested for the drug concentration that inhibited cell growth by 50%... | 9526570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526570 | 10.1021/jm9706980 | CHO | 2 |
| 9526570 | 10.1021/jm9706980 | Mus musculus | 1 |
| 9526570 | 10.1021/jm9706980 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine