Compound Detail
CHEMBL5406913
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Basic Information
| ChEMBL ID | CHEMBL5406913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTQMLVQZKCAJRF-HWKANZROSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
1.99
ALogP
4
HBA
0
HBD
62.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 183 CHEMBL3259470 | IC50 | 7.59 | 7.59 | 25.7 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.61 | 4.61 | 24600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 586.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6837.0 | ng.hr.mL-1 | Mus musculus |
| CL | 27.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2643.93 | nM | Mus musculus |
| Cmax | 12905.95 | nM | Mus musculus |
| F | 116.0 | % | Mus musculus |
| T1/2 | 0.42 | hr | Mus musculus |
| T1/2 | 1.43 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 183 | IC50 | = | 25.7 | nM | 7.59 | Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5... | 38047891 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24600.0 | nM | 4.61 | Inhibition of human ERG stably expressed in HEK293 cells by whole cell voltage c... | 38047891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38047891 | 10.1021/acs.jmedchem.3c01364 | ADMET | 10 |
| 38047891 | 10.1021/acs.jmedchem.3c01364 | G-protein coupled receptor 183 | 1 |
| 38047891 | 10.1021/acs.jmedchem.3c01364 | No relevant target | 1 |
| 38047891 | 10.1021/acs.jmedchem.3c01364 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine