Compound Detail
CHEMBL5568499
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CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5568499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYWUGOJRWNXSRG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
533.1
MW (Da)
6.87
ALogP
3
HBA
1
HBD
53.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | IC50 | 7.66 | 7.66 | 21.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | IC50 | = | 21.81 | nM | 7.66 | Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 bet... | 38368709 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 30100.0 | nM | 4.52 | Inhibition of hERG in HEK293 cells measured after 5 mins by patch-clamp assay | 38368709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38368709 | 10.1016/j.ejmech.2024.116197 | Mus musculus | 10 |
| 38368709 | 10.1016/j.ejmech.2024.116197 | Histamine H1 receptor | 1 |
| 38368709 | 10.1016/j.ejmech.2024.116197 | Muscarinic acetylcholine receptor M3 | 1 |
| 38368709 | 10.1016/j.ejmech.2024.116197 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38368709 | 10.1016/j.ejmech.2024.116197 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine