Compound Detail
CHEMBL2165643
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N/C(=N\C(=O)CCCCCCCCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
Basic Information
| ChEMBL ID | CHEMBL2165643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBDHANBWOOALDQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
4.02
ALogP
4
HBA
6
HBD
192.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H2 receptor CHEMBL2882 | EC50 | 7.7 | 7.7 | 19.9 | 1 |
| Histamine H2 receptor CHEMBL1941 | EC50 | 7.61 | 7.61 | 24.6 | 1 |
| Histamine H4 receptor CHEMBL3759 | EC50 | 6.47 | 6.47 | 338.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H2 receptor | EC50 | = | 19.95 | nM | 7.7 | Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to ... | 22216892 |
| Histamine H2 receptor | EC50 | = | 24.55 | nM | 7.61 | Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM... | 22216892 |
| Histamine H4 receptor | EC50 | = | 338.84 | nM | 6.47 | Agonist activity at human H4R-RGS19 Galphai2 Gbeta1gamma2 expressed in Sf9 cells... | 22216892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22216892 | 10.1021/jm201128q | Histamine H2 receptor | 6 |
| 22216892 | 10.1021/jm201128q | Histamine H4 receptor | 2 |
| 22216892 | 10.1021/jm201128q | Histamine H3 receptor | 2 |
| 22216892 | 10.1021/jm201128q | Histamine H1 receptor | 1 |
| 22216892 | 10.1021/jm201128q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine