Compound Detail
CHEMBL1812089
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Basic Information
| ChEMBL ID | CHEMBL1812089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJCYNOIVVJFROX-INIZCTEOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
3.04
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional activator protein LuxR CHEMBL5351 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional activator protein LuxR | IC50 | = | 350.0 | nM | 6.46 | Antagonist activity at Vibrio fischeri ESI 114 (delta-LuxI) LuxR assessed as inh... | 21798746 |
| Unchecked | IC50 | = | 2900.0 | nM | 5.54 | Antagonist activity at Escherichia coli DH5alpha (pJN105L + pSC11) LasR assessed... | 21798746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21798746 | 10.1016/j.bmc.2011.06.071 | Transcriptional activator protein LuxR | 3 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Unchecked | 3 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Transcriptional activator protein TraR | 2 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Transcriptional activator protein LasR | 2 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Pseudomonas aeruginosa | 1 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Escherichia coli | 1 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Aliivibrio fischeri | 1 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Agrobacterium tumefaciens | 1 |
Data from ChEMBL 36 via Core Engine