Compound Detail
CHEMBL2165645
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Cc1nc(N)sc1CCCN/C(N)=N/C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1cnc(N)s1
Basic Information
| ChEMBL ID | CHEMBL2165645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYXYTRGSUZNOIN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
578.8
MW (Da)
2.62
ALogP
8
HBA
6
HBD
212.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H2 receptor CHEMBL2882 | EC50 | 8.46 | 8.46 | 3.5 | 1 |
| Histamine H2 receptor CHEMBL1941 | EC50 | 7.86 | 7.86 | 13.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H2 receptor | EC50 | = | 3.467 | nM | 8.46 | Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to ... | 22216892 |
| Histamine H2 receptor | EC50 | = | 13.8 | nM | 7.86 | Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM... | 22216892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22216892 | 10.1021/jm201128q | Histamine H2 receptor | 6 |
| 22216892 | 10.1021/jm201128q | Unchecked | 3 |
| 22216892 | 10.1021/jm201128q | Histamine H4 receptor | 1 |
| 22216892 | 10.1021/jm201128q | Histamine H3 receptor | 1 |
| 22216892 | 10.1021/jm201128q | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine