Compound Detail
CHEMBL3754093
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NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O
Basic Information
| ChEMBL ID | CHEMBL3754093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGBHMTALBVVCIT-UFTIIHCESA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
614.6
MW (Da)
-8.90
ALogP
19
HBA
13
HBD
353.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.22
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein Rev CHEMBL1293282 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein Rev | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein ... | 30477891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30477891 | 10.1016/j.bmcl.2018.11.004 | Protein Rev | 1 |
| 27687971 | 10.1016/j.bmc.2016.09.045 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 27687971 | 10.1016/j.bmc.2016.09.045 | Unchecked | 1 |
| - | 10.1039/C6MD00079G | Escherichia coli | 1 |
| - | 10.1039/C6MD00079G | Bacillus subtilis | 1 |
| - | 10.1039/C6MD00079G | Salmonella enterica subsp. enterica serovar Paratyphi B | 1 |
| - | 10.1039/C6MD00079G | Unchecked | 1 |
| - | 10.1039/C6MD00079G | Klebsiella pneumoniae | 1 |
| - | 10.1039/C6MD00079G | Proteus vulgaris | 1 |
| - | 10.1039/C6MD00079G | Mycobacterium tuberculosis | 1 |
| - | 10.1039/C6MD00079G | Staphylococcus aureus | 1 |
| - | 10.1039/C6MD00079G | Bordetella bronchiseptica | 1 |
Data from ChEMBL 36 via Core Engine