Compound Detail
CHEMBL464811
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Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
Basic Information
| ChEMBL ID | CHEMBL464811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CILDROBPHGWMGB-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.1
MW (Da)
6.55
ALogP
6
HBA
1
HBD
43.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.65 | 6.65 | 223.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.54 | 6.54 | 285.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.06 | 6.06 | 866.0 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 6.04 | 6.04 | 921.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 3.27 | nM | 8.48 | Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in... | 19091563 |
| Histamine H1 receptor | Ki | = | 190.0 | nM | 6.72 | Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... | 19091563 |
| D(3) dopamine receptor | Ki | = | 223.0 | nM | 6.65 | Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... | 19091563 |
| D(2) dopamine receptor | Ki | = | 285.0 | nM | 6.54 | Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO c... | 19091563 |
| D(1A) dopamine receptor | Ki | = | 866.0 | nM | 6.06 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK ce... | 19091563 |
| D(1B) dopamine receptor | Ki | = | 921.0 | nM | 6.04 | Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK ce... | 19091563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19091563 | 10.1016/j.bmcl.2008.09.012 | Histamine H3 receptor | 1 |
| 19091563 | 10.1016/j.bmcl.2008.09.012 | Histamine H1 receptor | 1 |
| 19091563 | 10.1016/j.bmcl.2008.09.012 | D(1A) dopamine receptor | 1 |
| 19091563 | 10.1016/j.bmcl.2008.09.012 | D(1B) dopamine receptor | 1 |
| 19091563 | 10.1016/j.bmcl.2008.09.012 | D(2) dopamine receptor | 1 |
| 19091563 | 10.1016/j.bmcl.2008.09.012 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine