Compound Detail
CHEMBL5081713
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
CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)C4CCN(Cc5ccc(OCCCN6CCCCC6)cc5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
Basic Information
| ChEMBL ID | CHEMBL5081713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCGJLZJKRXHJPL-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
947.2
MW (Da)
4.73
ALogP
12
HBA
2
HBD
161.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.8
Kd 1 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 9.8 | 9.66 | 0.2 | 2 |
| Histamine H3 receptor CHEMBL264 | Kd | 9.17 | 9.17 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.1585 | nM | 9.8 | Binding affinity in Nluc-hH3R assessed in HEK293 cells by NanoBRET binding assay | 34309390 |
| Histamine H3 receptor | Ki | = | 0.302 | nM | 9.52 | Displacement of [3H]UR-P1294 from human H3R receptor expressed in HEK293 cells b... | 34309390 |
| Histamine H3 receptor | Kd | = | 0.6761 | nM | 9.17 | Binding affinity to human H3R expressed in HEK293 cells by flow cytometric analy... | 34309390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34309390 | 10.1021/acs.jmedchem.1c01089 | Histamine H3 receptor | 13 |
| 34309390 | 10.1021/acs.jmedchem.1c01089 | Unchecked | 3 |
| 34309390 | 10.1021/acs.jmedchem.1c01089 | Histamine H1 receptor | 1 |
| 34309390 | 10.1021/acs.jmedchem.1c01089 | Histamine H2 receptor | 1 |
| 34309390 | 10.1021/acs.jmedchem.1c01089 | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine