Compound Detail
CHEMBL457982
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Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)NC[C@@H]5C)c4)CC3)cccc2n1
Basic Information
| ChEMBL ID | CHEMBL457982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRZGBJLCKBZNIK-RPWUZVMVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
5.06
ALogP
5
HBA
1
HBD
40.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.5 | 7.5 | 31.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.0 | nM | 9.0 | Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells | 19071020 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 5.012 | nM | 8.3 | Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells | 19071020 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 31.62 | nM | 7.5 | Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells | 19071020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19071020 | 10.1016/j.bmcl.2008.11.052 | 5-hydroxytryptamine receptor 1A | 2 |
| 19071020 | 10.1016/j.bmcl.2008.11.052 | 5-hydroxytryptamine receptor 1B | 2 |
| 19071020 | 10.1016/j.bmcl.2008.11.052 | 5-hydroxytryptamine receptor 1D | 2 |
Data from ChEMBL 36 via Core Engine