Compound Detail
CHEMBL2165642
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N/C(=N\C(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1c[nH]cn1)NCCCc1c[nH]cn1
Basic Information
| ChEMBL ID | CHEMBL2165642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQLNALKYFVFHLP-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
1.68
ALogP
4
HBA
6
HBD
192.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H2 receptor CHEMBL2882 | EC50 | 9.22 | 9.08 | 0.6 | 2 |
| Histamine H3 receptor CHEMBL264 | EC50 | 8.75 | 8.75 | 1.8 | 1 |
| Histamine H2 receptor CHEMBL1941 | EC50 | 8.21 | 8.21 | 6.2 | 1 |
| Histamine H4 receptor CHEMBL3759 | EC50 | 8.07 | 8.07 | 8.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H2 receptor | EC50 | = | 0.6026 | nM | 9.22 | Agonist activity at H2R in spontaneously beating guinea pig right atrium assesse... | 22216892 |
| Histamine H2 receptor | EC50 | = | 1.148 | nM | 8.94 | Agonist activity at guinea pig H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to ... | 22216892 |
| Histamine H3 receptor | EC50 | = | 1.778 | nM | 8.75 | Agonist activity at human H3R-Galphai2-Gbeta1gamma2-RGS4 expressed in Sf9 cells ... | 22216892 |
| Histamine H2 receptor | EC50 | = | 6.166 | nM | 8.21 | Agonist activity at human H2R-Gsalphas expressed in Sf9 cells at 0.1 nM to 10 uM... | 22216892 |
| Histamine H4 receptor | EC50 | = | 8.511 | nM | 8.07 | 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 | 9 |
| 22216892 | 10.1021/jm201128q | Unchecked | 3 |
| 22216892 | 10.1021/jm201128q | Histamine H4 receptor | 2 |
| 22216892 | 10.1021/jm201128q | Histamine H3 receptor | 2 |
| 22216892 | 10.1021/jm201128q | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine