Compound Detail
CHEMBL5174205
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Clc1ccc(Nc2nc3ccccc3c3[nH]c([C@@H]4C[C@@H]5CCC[C@@H](C5)C4)nc23)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL5174205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGJLIUAVUBZXSF-MUJYYYPQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
7.85
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.33 | 6.33 | 467.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.62 | 5.62 | 2420.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.49 | 5.49 | 3250.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.46 | 5.46 | 3430.0 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 5.26 | 5.26 | 5500.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.14 | 5.14 | 7220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 467.0 | nM | 6.33 | Displacement of [3H]-Win35428 from human DAT receptor expressed in human HEK293T... | 36367749 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2420.0 | nM | 5.62 | Displacement of [3H]-LSD from human sigma1 receptor expressed in human HEK293T c... | 36367749 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 3250.0 | nM | 5.49 | Displacement of [3H]-LSD from human 5HT2B expressed in human HEK293 cell membran... | 36367749 |
| Sigma intracellular receptor 2 | Ki | = | 3430.0 | nM | 5.46 | Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T c... | 36367749 |
| Kappa-type opioid receptor | Ki | = | 5500.0 | nM | 5.26 | Displacement of [3H]-U69593 from rat KOR receptor expressed in human HEK293 cell... | 36367749 |
| Mu-type opioid receptor | Ki | = | 7220.0 | nM | 5.14 | Displacement of [3H]-DAMGO from human MOR receptor expressed in human HEK293 cel... | 36367749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36367749 | 10.1021/acs.jmedchem.2c01170 | Adenosine receptor A3 | 3 |
| 36367749 | 10.1021/acs.jmedchem.2c01170 | 5-hydroxytryptamine receptor 2B | 1 |
| 36367749 | 10.1021/acs.jmedchem.2c01170 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36367749 | 10.1021/acs.jmedchem.2c01170 | Sigma intracellular receptor 2 | 1 |
| 36367749 | 10.1021/acs.jmedchem.2c01170 | Mu-type opioid receptor | 1 |
| 36367749 | 10.1021/acs.jmedchem.2c01170 | Kappa-type opioid receptor | 1 |
| 36367749 | 10.1021/acs.jmedchem.2c01170 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine