Compound Detail
CHEMBL273526
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CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
Basic Information
| ChEMBL ID | CHEMBL273526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJMHZETUZYJZAI-XVWGUNQUSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
415.6
MW (Da)
4.86
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.6
EC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| HeLa CHEMBL399 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | IC50 | 5.46 | 5.46 | 3430.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 5.29 | 5.29 | 5170.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 5.18 | 5.18 | 6530.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 5.17 | 5.17 | 6730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 25.0 | nM | 7.6 | Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippoc... | 9871719 |
| HeLa | EC50 | = | 85.0 | nM | 7.07 | Compound was evaluated for inhibition of forskolin-stimulated adenylyl cyclase i... | 9871719 |
| D(1A) dopamine receptor | IC50 | = | 3430.0 | nM | 5.46 | Displacement of [3H]SCH-23390 from D1 receptor in rat striatum | 9871719 |
| D(2) dopamine receptor | IC50 | = | 5170.0 | nM | 5.29 | Displacement of [3H]spiroperidol from D2 receptor in rat striatum | 9871719 |
| Adrenergic receptor alpha-1 | IC50 | = | 6530.0 | nM | 5.18 | Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in rat frontal cor... | 9871719 |
| Serotonin 2 (5-HT2) receptor | IC50 | = | 6730.0 | nM | 5.17 | Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat pre fr... | 9871719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871719 | 10.1016/s0960-894x(98)00166-8 | Adrenergic receptor alpha-1 | 1 |
| 9871719 | 10.1016/s0960-894x(98)00166-8 | Adrenergic receptor alpha-2 | 1 |
| 9871719 | 10.1016/s0960-894x(98)00166-8 | D(1A) dopamine receptor | 1 |
| 9871719 | 10.1016/s0960-894x(98)00166-8 | D(2) dopamine receptor | 1 |
| 9871719 | 10.1016/s0960-894x(98)00166-8 | 5-hydroxytryptamine receptor 1A | 1 |
| 9871719 | 10.1016/s0960-894x(98)00166-8 | Serotonin 2 (5-HT2) receptor | 1 |
| 9871719 | 10.1016/s0960-894x(98)00166-8 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine