Compound Detail
CHEMBL369873
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NCCCC(=O)O)C(O)C(C)O1
Basic Information
| ChEMBL ID | CHEMBL369873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPKQUFHTQBYCAT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
629.6
MW (Da)
0.50
ALogP
13
HBA
7
HBD
229.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| CHO CHEMBL613853 | IC50 | 6.69 | 6.355 | 203.0 | 2 |
| Mus musculus CHEMBL375 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Compound was tested for the drug concentration that inhibited cell growth by 50%... | 9526570 |
| CHO | IC50 | = | 203.0 | nM | 6.69 | Drug concentration that inhibit cell growth by 50% compared to un treated contro... | 9526570 |
| Mus musculus | IC50 | = | 240.0 | nM | 6.62 | Compound was tested for the drug concentration that inhibited cell growth by 50%... | 9526570 |
| CHO | IC50 | = | 950.0 | nM | 6.02 | 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