Compound Detail
CHEMBL1223001
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O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(Cc3ccc(Cl)cc3)c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL1223001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCMLBHBSAUYDRL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.1
MW (Da)
4.98
ALogP
6
HBA
0
HBD
63.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea ... | 20685118 |
| Cytochrome P450 3A4 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CYP3A4 in human liver microsomes | 20685118 |
| Cytochrome P450 2D6 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of CYP2D6 in human liver microsomes | 20685118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Histamine H3 receptor | 2 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cytochrome P450 2D6 | 1 |
| 20685118 | 10.1016/j.bmcl.2010.07.052 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine