Compound Detail
CHEMBL406975
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(c4ccccc4)S(=O)(=O)O)[C@H]3SC2)C(O)C(C)O1
Basic Information
| ChEMBL ID | CHEMBL406975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBLOSGCJHQYKEG-OGVARBGGSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
998.0
MW (Da)
0.14
ALogP
19
HBA
9
HBD
359.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H2981 cell line CHEMBL614802 | IC50 | 9.41 | 7.1183 | 0.4 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H2981 cell line | IC50 | = | 0.39 | nM | 9.41 | Bacillus cereus beta-lactamase (BCbL) enzyme concentration required to achieve a... | 7731023 |
| H2981 cell line | IC50 | = | 5.65 | nM | 8.25 | Enterobacter cloacae P99 beta-lactamase (ECIbL) enzyme concentration required to... | 7731023 |
| H2981 cell line | IC50 | = | 22.7 | nM | 7.64 | Escherichia coli TEM-1 beta-lactamase (ECbL) enzyme concentration required to ac... | 7731023 |
| H2981 cell line | IC50 | = | 470.0 | nM | 6.33 | Concentration resulting in 50% incorporation of [3H]thymidine compared to untrea... | 7731023 |
| H2981 cell line | IC50 | = | 560.0 | nM | 6.25 | Concentration resulting in 50% incorporation of [3H]thymidine compared to untrea... | 7731023 |
| H2981 cell line | IC50 | = | 14800.0 | nM | 4.83 | Concentration resulting in 50% incorporation of [3H]thymidine compared to untrea... | 7731023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7731023 | 10.1021/jm00008a016 | H2981 cell line | 6 |
Data from ChEMBL 36 via Core Engine