Compound Detail
CHEMBL2398348
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Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(=O)(O)OC[C@H]3O2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL2398348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUNAGJOXGMZWKZ-WGWHJZDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
658.4
MW (Da)
-0.99
ALogP
18
HBA
6
HBD
309.2
PSA (Ų)
0.14
QED
3
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic di-GMP phosphodiesterase RocR CHEMBL2396510 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.87 | 4.87 | 13360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic di-GMP phosphodiesterase RocR | IC50 | = | 20.0 | nM | 7.7 | Competitive binding affinity to Pseudomonas aeruginosa PAO1 His6-tagged RocR exp... | 23685177 |
| Unchecked | IC50 | = | 13360.0 | nM | 4.87 | Competitive binding affinity to Pseudomonas aeruginosa Alg44 PilZ domain after 5... | 23685177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23685177 | 10.1016/j.bmc.2013.04.050 | Unchecked | 2 |
| 23685177 | 10.1016/j.bmc.2013.04.050 | Cyclic di-GMP phosphodiesterase RocR | 1 |
Data from ChEMBL 36 via Core Engine