Compound Detail
CHEMBL584972
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Basic Information
| ChEMBL ID | CHEMBL584972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTMZLSDESAOPSZ-VIFPVBQESA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
213.3
MW (Da)
1.39
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional activator protein TraR CHEMBL5865 | IC50 | 6.89 | 6.525 | 130.0 | 2 |
| Transcriptional activator protein LuxR CHEMBL5351 | IC50 | 5.87 | 5.86 | 1360.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Transcriptional activator protein LasR CHEMBL1075207 | IC50 | 4.29 | 4.29 | 51500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional activator protein TraR | IC50 | = | 130.0 | nM | 6.89 | Inhibition of Agrobacterium tumefaciens TraR | 19945196 |
| Transcriptional activator protein TraR | IC50 | = | 690.0 | nM | 6.16 | Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 10... | 20669927 |
| Transcriptional activator protein LuxR | IC50 | = | 1360.0 | nM | 5.87 | Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C... | 20669927 |
| Transcriptional activator protein LuxR | IC50 | = | 1400.0 | nM | 5.85 | Antagonist activity at Aliivibrio fischeri ES114 LuxR after 4 to 8 hrs by lumine... | 31918952 |
| Unchecked | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of LasR in Escherichia coli JLD271 harboring pSC11/pJN105L using CPRG... | 31918952 |
| Transcriptional activator protein LasR | IC50 | = | 51500.0 | nM | 4.29 | Inhibition of Pseudomonas aeruginosa LasR | 19945196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19945196 | 10.1016/j.ejmech.2009.11.004 | Transcriptional activator protein TraR | 1 |
| 19945196 | 10.1016/j.ejmech.2009.11.004 | Transcriptional activator protein LasR | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein LasR | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein LuxR | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein TraR | 1 |
| 31918952 | 10.1016/j.bmc.2019.115282 | Transcriptional activator protein LuxR | 1 |
| 31918952 | 10.1016/j.bmc.2019.115282 | Transcriptional activator protein LasR | 1 |
| 31918952 | 10.1016/j.bmc.2019.115282 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine