Compound Detail
CHEMBL5614294
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Basic Information
| ChEMBL ID | CHEMBL5614294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQVXDNRONWTUJQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
427.9
MW (Da)
6.28
ALogP
5
HBA
1
HBD
47.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional regulator MvfR CHEMBL2424500 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Pseudomonas aeruginosa CHEMBL348 | IC50 | 6.97 | 6.97 | 106.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3333 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional regulator MvfR | IC50 | = | 8.0 | nM | 8.1 | Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherich... | 39042991 |
| Pseudomonas aeruginosa | IC50 | = | 106.0 | nM | 6.97 | Antivirulence activity against Pseudomonas aeruginosa PA14 assessed as inhibitio... | 39042991 |
| Cytochrome P450 2C9 | IC50 | = | 16400.0 | nM | 4.79 | Inhibition of CYP2C9 (unknown origin) | 39042991 |
| Cytochrome P450 2C19 | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of CYP2C19 (unknown origin) | 39042991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39042991 | 10.1016/j.ejmech.2024.116685 | ADMET | 4 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | No relevant target | 2 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | HepG2 | 2 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | HEK293 | 2 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | Transcriptional regulator MvfR | 1 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | Pseudomonas aeruginosa | 1 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | Cytochrome P450 3A4 | 1 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | Cytochrome P450 2D6 | 1 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | Cytochrome P450 1A | 1 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | Cytochrome P450 2C9 | 1 |
| 39042991 | 10.1016/j.ejmech.2024.116685 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine