Compound Detail
CHEMBL4538701
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CCC[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL4538701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSHRTHLCTXGYPA-RNNXBIGMSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
641.7
MW (Da)
-6.81
ALogP
18
HBA
12
HBD
327.1
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.51
Kd 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.7 | 6.17 | 2.0 | 3 |
| Bacterial 70S ribosome CHEMBL2363135 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.28 | 4.235 | 52000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 2.0 | nM | 8.7 | Binding affinity to 5'-fluorescein-tagged Escherichia coli ribosomal A site wt-b... | 31610941 |
| Bacterial 70S ribosome | IC50 | = | 31.0 | nM | 7.51 | Inhibition of Mycobacterium smegmatis wild type ribosomes assessed as inhibition... | 31303992 |
| Unchecked | Kd | = | 5800.0 | nM | 5.24 | Binding affinity to 5'-fluorescein-tagged human mitochondrial ribosome A site mu... | 31610941 |
| Unchecked | Kd | = | 26900.0 | nM | 4.57 | Binding affinity to 5'-fluorescein-tagged human mitochondrial ribosomal A site w... | 31610941 |
| Unchecked | IC50 | = | 52000.0 | nM | 4.28 | Inhibition of human mitochondrial ribosome Mit 13 A1555G mutant hybridized with ... | 31303992 |
| Unchecked | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of human cytoplasmic ribosome Cyt 14 hybridized with Mycobacterium sm... | 31303992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31610941 | 10.1016/j.bmc.2019.115121 | Unchecked | 10 |
| 31303992 | 10.1039/C9MD00153K | Unchecked | 6 |
| 31610941 | 10.1016/j.bmc.2019.115121 | Bacterial 70S ribosome | 1 |
| 31610941 | 10.1016/j.bmc.2019.115121 | Escherichia coli | 1 |
| 31303992 | 10.1039/C9MD00153K | Bacterial 70S ribosome | 1 |
Data from ChEMBL 36 via Core Engine