Compound Detail
CHEMBL5395539
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CN(C)C(=O)C(CCN1C[C@H](F)C[C@H]1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5395539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKRZZKIVIDSCSL-VTIYRKAUSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
670.9
MW (Da)
5.19
ALogP
7
HBA
1
HBD
72.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.28
EC50 1 meas. best 7.04
IC50 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 7.04 | 7.04 | 90.9 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 7.04 | 7.04 | 91.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.84 | 6.84 | 146.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.49 | 6.49 | 322.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 53.0 | nM | 7.28 | Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... | 37467430 |
| D(3) dopamine receptor | EC50 | = | 90.9 | nM | 7.04 | Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... | 37467430 |
| D(3) dopamine receptor | IC50 | = | 91.2 | nM | 7.04 | Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... | 37467430 |
| Mu-type opioid receptor | Ki | = | 146.0 | nM | 6.84 | Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... | 37467430 |
| D(2) dopamine receptor | Ki | = | 322.0 | nM | 6.49 | Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... | 37467430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37467430 | 10.1021/acs.jmedchem.3c00417 | Mu-type opioid receptor | 7 |
| 37467430 | 10.1021/acs.jmedchem.3c00417 | D(3) dopamine receptor | 5 |
| 37467430 | 10.1021/acs.jmedchem.3c00417 | D(2) dopamine receptor | 1 |
| 37467430 | 10.1021/acs.jmedchem.3c00417 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine