Compound Detail
CHEMBL4845733
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Basic Information
| ChEMBL ID | CHEMBL4845733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCBVQPPOGCHJKE-GFCCVEGCSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.6
MW (Da)
2.55
ALogP
4
HBA
4
HBD
101.3
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.37
EC50 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H2 receptor CHEMBL2882 | EC50 | 6.83 | 6.83 | 147.9 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 6.37 | 6.37 | 426.6 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 4.49 | 4.49 | 32359.4 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 4.28 | 4.28 | 52480.8 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 4.08 | 4.08 | 83176.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H2 receptor | EC50 | = | 147.91 | nM | 6.83 | Agonist activity at guinea pig right atrium histamine H2 receptor assessed as in... | 33548637 |
| Histamine H2 receptor | Ki | = | 426.58 | nM | 6.37 | Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i... | 33548637 |
| Histamine H4 receptor | Ki | = | 32359.37 | nM | 4.49 | Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ... | 33548637 |
| Histamine H1 receptor | Ki | = | 52480.75 | nM | 4.28 | Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9... | 33548637 |
| Histamine H3 receptor | Ki | = | 83176.38 | nM | 4.08 | Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 in... | 33548637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33548637 | 10.1016/j.ejmech.2021.113190 | Histamine H2 receptor | 3 |
| 33548637 | 10.1016/j.ejmech.2021.113190 | Unchecked | 3 |
| 33548637 | 10.1016/j.ejmech.2021.113190 | Histamine H1 receptor | 1 |
| 33548637 | 10.1016/j.ejmech.2021.113190 | Histamine H3 receptor | 1 |
| 33548637 | 10.1016/j.ejmech.2021.113190 | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine