Compound Detail
CHEMBL5613568
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Basic Information
| ChEMBL ID | CHEMBL5613568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYMVIOWQRUWRTR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
384.9
MW (Da)
5.13
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.64
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional regulator MvfR CHEMBL2424500 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Pseudomonas aeruginosa CHEMBL348 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1833 | 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 | = | 5.0 | nM | 8.3 | Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherich... | 39042991 |
| Pseudomonas aeruginosa | IC50 | = | 98.0 | nM | 7.01 | Antivirulence activity against Pseudomonas aeruginosa PA14 assessed as inhibitio... | 39042991 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13200.0 | nM | 4.88 | Inhibition of hERG | 39042991 |
| Cytochrome P450 2C19 | IC50 | = | 21400.0 | nM | 4.67 | Inhibition of CYP2C19 (unknown origin) | 39042991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39042991 | 10.1016/j.ejmech.2024.116685 | ADMET | 5 |
| 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