Compound Detail
CHEMBL455288
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O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)c1ccc(OCCCN2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL455288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXJGPZFAZUEPIX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
682.9
MW (Da)
7.43
ALogP
8
HBA
0
HBD
48.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 10.38 | 10.38 | 0.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.69 | 6.69 | 203.0 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 6.58 | 6.58 | 265.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 0.042 | nM | 10.38 | Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in... | 19091563 |
| D(3) dopamine receptor | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... | 19091563 |
| D(2) dopamine receptor | Ki | = | 47.0 | nM | 7.33 | Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO c... | 19091563 |
| D(1A) dopamine receptor | Ki | = | 203.0 | nM | 6.69 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK ce... | 19091563 |
| D(1B) dopamine receptor | Ki | = | 265.0 | nM | 6.58 | Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK ce... | 19091563 |
| Histamine H1 receptor | Ki | = | 390.0 | nM | 6.41 | Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... | 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