Compound Detail
CHEMBL457957
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Basic Information
| ChEMBL ID | CHEMBL457957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBGLPECKCFZJFU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
6.56
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.49 | 6.49 | 326.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.25 | 6.25 | 559.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.06 | 6.06 | 879.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.04 | 6.04 | 904.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 4.9 | nM | 8.31 | Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in... | 19091563 |
| D(3) dopamine receptor | Ki | = | 326.0 | nM | 6.49 | Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... | 19091563 |
| Histamine H1 receptor | Ki | = | 559.0 | nM | 6.25 | Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... | 19091563 |
| D(1A) dopamine receptor | Ki | = | 879.0 | nM | 6.06 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK ce... | 19091563 |
| D(2) dopamine receptor | Ki | = | 904.0 | nM | 6.04 | Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO c... | 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