Compound Detail
CHEMBL321868
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CCCCCNC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O.Cl
Basic Information
| ChEMBL ID | CHEMBL321868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQIWKYKRINLRDP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL369872 |
| Active Moiety | CHEMBL369872 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
613.7
MW (Da)
1.82
ALogP
12
HBA
6
HBD
192.1
PSA (Ų)
0.14
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | IC50 | 7.24 | 6.81 | 57.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | IC50 | = | 57.0 | nM | 7.24 | The compound was tested in vitro for growth inhibition of Chinese Hamster Ovary(... | 1354750 |
| CHO | IC50 | = | 420.0 | nM | 6.38 | The compound was tested in vitro for growth inhibition of subline (CHO/DOX) with... | 1354750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1354750 | 10.1021/jm00095a017 | CHO | 2 |
Data from ChEMBL 36 via Core Engine