Compound Detail
CHEMBL4531998
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CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=C(Cl)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4531998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYTRIURBHFTNCZ-KPFSMLOGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
510.0
MW (Da)
-2.63
ALogP
12
HBA
8
HBD
199.7
PSA (Ų)
0.17
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacterial 70S ribosome CHEMBL2363135 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.03 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacterial 70S ribosome | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Mycobacterium smegmatis wild type ribosomes assessed as inhibition... | 31303992 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human mitochondrial ribosome Mit 13 A1555G mutant hybridized with ... | 31303992 |
| Unchecked | IC50 | = | 58000.0 | nM | 4.24 | Inhibition of human mitochondrial ribosome Mit 13 hybridized with Mycobacterium ... | 31303992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31303992 | 10.1039/C9MD00153K | Unchecked | 6 |
| 31303992 | 10.1039/C9MD00153K | Escherichia coli | 3 |
| 31303992 | 10.1039/C9MD00153K | Staphylococcus aureus | 3 |
| 31303992 | 10.1039/C9MD00153K | Pseudomonas aeruginosa | 3 |
| 31303992 | 10.1039/C9MD00153K | Bacterial 70S ribosome | 1 |
Data from ChEMBL 36 via Core Engine