Compound Detail
CHEMBL4098007
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Basic Information
| ChEMBL ID | CHEMBL4098007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTIKOIUASQFSJD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
239.4
MW (Da)
4.22
ALogP
4
HBA
0
HBD
12.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.48 | 6.245 | 330.0 | 2 |
| HTH-type quorum-sensing regulator RhlR CHEMBL3112386 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 330.0 | nM | 6.48 | Inhibition of quorum sensing regulator protein pqsR in Pseudomonas aeruginosa PA... | 27977197 |
| Unchecked | IC50 | = | 980.0 | nM | 6.01 | Inhibition of quorum sensing LasI synthase in Pseudomonas aeruginosa PAO1 harbor... | 27977197 |
| HTH-type quorum-sensing regulator RhlR | IC50 | = | 2030.0 | nM | 5.69 | Inhibition of quorum sensing regulator protein RhlR in Pseudomonas aeruginosa PA... | 27977197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27977197 | 10.1021/acs.jmedchem.6b01025 | Unchecked | 5 |
| 27977197 | 10.1021/acs.jmedchem.6b01025 | Pseudomonas aeruginosa | 4 |
| 27977197 | 10.1021/acs.jmedchem.6b01025 | HTH-type quorum-sensing regulator RhlR | 3 |
| 27977197 | 10.1021/acs.jmedchem.6b01025 | RAW264.7 | 2 |
Data from ChEMBL 36 via Core Engine