Compound Detail
CHEMBL5275284
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CC(C)C(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5275284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMFPHLPHMCPHTD-ZMBIFBSDSA-N |
| Parent Compound | CHEMBL5315872 |
| Active Moiety | CHEMBL5315872 |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.0
MW (Da)
3.88
ALogP
5
HBA
1
HBD
67.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
IC50 1 meas. best 6.4
Kd 1 meas. best 9.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Kd | 9.88 | 9.88 | 0.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.2 | 7.2 | 63.1 | 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 | = | 0.1318 | nM | 9.88 | Antagonist potency at human H1 receptor | 28523114 |
| Histamine H1 receptor | Ki | = | 3.981 | nM | 8.4 | Antagonist activity against recombinant human H1 receptor expressed in CHO cells... | 28523114 |
| Alpha-1A adrenergic receptor | Ki | = | 3.981 | nM | 8.4 | Antagonist activity against recombinant human adrenergic alpha1A receptor expres... | 28523114 |
| Alpha-1B adrenergic receptor | Ki | = | 63.1 | nM | 7.2 | 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