Compound Detail
CHEMBL13979
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CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
Basic Information
| ChEMBL ID | CHEMBL13979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNVXZCMENBYWES-XNRPHZJLSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
381.9
MW (Da)
3.21
ALogP
4
HBA
2
HBD
73.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | IC50 | = | 220.0 | nM | 6.66 | Displacement of [3H]spiroperidol from D2 receptor in rat striatum | 9871719 |
| Adrenergic receptor alpha-1 | IC50 | = | 350.0 | nM | 6.46 | Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in rat frontal cor... | 9871719 |
| Adrenergic receptor alpha-2 | IC50 | = | 510.0 | nM | 6.29 | Displacement of [3H]yohimbine from Alpha-2 adrenergic receptor in rat frontal co... | 9871719 |
| Serotonin 2 (5-HT2) receptor | IC50 | = | 520.0 | nM | 6.28 | Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat pre fr... | 9871719 |
| D(1A) dopamine receptor | IC50 | = | 570.0 | nM | 6.24 | Displacement of [3H]SCH-23390 from D1 receptor in rat striatum | 9871719 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 690.0 | nM | 6.16 | Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippoc... | 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 |
Data from ChEMBL 36 via Core Engine