Compound Detail
CHEMBL5188592
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C[C@@H](NC(=O)/N=C(\N)NCCCn1cc(CN(C)C)nn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5188592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKQDZZIFFXVYBH-XJCLVHIMSA-N |
| Parent Compound | CHEMBL5221885 |
| Active Moiety | CHEMBL5221885 |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
1.10
ALogP
5
HBA
3
HBD
113.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.52
Ki 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Kd | 8.35 | 8.35 | 4.5 | 1 |
| Histamine H2 receptor CHEMBL1941 | Kd | 7.91 | 7.91 | 12.2 | 1 |
| Histamine H4 receptor CHEMBL3759 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 5.35 | 5.35 | 4466.8 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 4.99 | 4.99 | 10232.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 3.0 | nM | 8.52 | Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i... | 34110814 |
| Histamine H1 receptor | Kd | = | 4.5 | nM | 8.35 | Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... | 34110814 |
| Histamine H2 receptor | Kd | = | 12.2 | nM | 7.91 | Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... | 34110814 |
| Histamine H4 receptor | Kd | = | 16.0 | nM | 7.8 | Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... | 34110814 |
| Histamine H2 receptor | Ki | = | 4466.84 | nM | 5.35 | Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... | 34110814 |
| Histamine H3 receptor | Ki | = | 10232.93 | nM | 4.99 | Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i... | 34110814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Unchecked | 3 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H1 receptor | 2 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H2 receptor | 2 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H3 receptor | 2 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H4 receptor | 2 |
Data from ChEMBL 36 via Core Engine