Compound Detail
CHEMBL283005
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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)Cc4cccs4)[C@H]3SC2)C(O)C(C)O1
Basic Information
| ChEMBL ID | CHEMBL283005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCTKDLPCGYQKQB-VXPSJVQNSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
923.9
MW (Da)
0.81
ALogP
18
HBA
8
HBD
305.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H2981 cell line CHEMBL614802 | IC50 | 10.62 | 7.9 | 0.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H2981 cell line | IC50 | = | 0.024 | nM | 10.62 | Enterobacter cloacae P99 beta-lactamase (ECIbL) enzyme concentration required to... | 7731023 |
| H2981 cell line | IC50 | = | 0.21 | nM | 9.68 | Bacillus cereus beta-lactamase (BCbL) enzyme concentration required to achieve a... | 7731023 |
| H2981 cell line | IC50 | = | 0.25 | nM | 9.6 | Escherichia coli TEM-1 beta-lactamase (ECbL) enzyme concentration required to ac... | 7731023 |
| H2981 cell line | IC50 | = | 550.0 | nM | 6.26 | 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 | = | 10300.0 | nM | 4.99 | 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