Compound Detail
CHEMBL4290723
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COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL4290723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMDUOQSYEVXQFG-DEYRLNKFSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
1.69
ALogP
7
HBA
4
HBD
159.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas.
IC50 2 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Immunosuppression-mediated cytotoxicity against anti-CD3/anti-CD28-stimulated hu... | 32007665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32007665 | 10.1016/j.ejmech.2020.112091 | Unchecked | 5 |
| 29216563 | 10.1016/j.ejmech.2017.11.094 | Staphylococcus aureus | 2 |
| 32007665 | 10.1016/j.ejmech.2020.112091 | Jurkat | 2 |
| 29216563 | 10.1016/j.ejmech.2017.11.094 | Klebsiella pneumoniae | 1 |
| 29216563 | 10.1016/j.ejmech.2017.11.094 | Pseudomonas aeruginosa | 1 |
| 29216563 | 10.1016/j.ejmech.2017.11.094 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine