Compound Detail
CHEMBL111208
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NCCCCC(OC(C)=O)OC(C)=O)C(O)C(C)O1.Cl
Basic Information
| ChEMBL ID | CHEMBL111208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRIXQRXJYLPDBG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180016 |
| Active Moiety | CHEMBL1180016 |
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
2
Publications
0
Known Names
Molecular Properties
729.7
MW (Da)
1.25
ALogP
16
HBA
6
HBD
244.7
PSA (Ų)
0.06
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | IC50 | 9.4 | 9.275 | 0.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 240.0 | hr | - |
| T1/2 | 97.0 | hr | - |
| T1/2 | 24.0 | hr | - |
| T1/2 | 0.45 | hr | - |
| T1/2 | 0.06667 | hr | - |
| T1/2 | 0.01667 | hr | - |
| T1/2 | 0.005556 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | IC50 | = | 0.4 | nM | 9.4 | The compound was tested in vitro for growth inhibition of Chinese Hamster Ovary(... | 1354750 |
| CHO | IC50 | = | 0.7 | nM | 9.15 | 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 | ADMET | 7 |
| 1354750 | 10.1021/jm00095a017 | CHO | 2 |
Data from ChEMBL 36 via Core Engine