Compound Detail
CHEMBL5284242
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COCCCC(=O)N(C)CCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5284242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKEYBQUXJBIQQC-GNAFDRTKSA-N |
| Parent Compound | CHEMBL5315342 |
| Active Moiety | CHEMBL5315342 |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.1
MW (Da)
3.99
ALogP
6
HBA
0
HBD
67.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.5
IC50 1 meas. best 6.4
Kd 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Kd | 10.0 | 10.0 | 0.1 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.9 | 6.9 | 125.9 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 0.1 | nM | 10.0 | Antagonist potency at human H1 receptor | 28523114 |
| Histamine H1 receptor | Ki | = | 3.162 | nM | 8.5 | Antagonist activity against recombinant human H1 receptor expressed in CHO cells... | 28523114 |
| Alpha-1A adrenergic receptor | Ki | = | 31.62 | nM | 7.5 | Antagonist activity against recombinant human adrenergic alpha1A receptor expres... | 28523114 |
| Alpha-1B adrenergic receptor | Ki | = | 125.89 | nM | 6.9 | Antagonist activity against recombinant human adrenergic alpha1B receptor expres... | 28523114 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 398.11 | nM | 6.4 | Displacement of [3H]dofetilide from human ERG expressed in CHO-K1 cell membrane ... | 28523114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28523114 | 10.1021/acsmedchemlett.7b00112 | Histamine H1 receptor | 2 |
| 28523114 | 10.1021/acsmedchemlett.7b00112 | Alpha-1A adrenergic receptor | 1 |
| 28523114 | 10.1021/acsmedchemlett.7b00112 | Alpha-1B adrenergic receptor | 1 |
| 28523114 | 10.1021/acsmedchemlett.7b00112 | No relevant target | 1 |
| 28523114 | 10.1021/acsmedchemlett.7b00112 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine