Compound Detail
CHEMBL3740474
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CCCN(CCN1CCN(Cc2c[nH]c3ccc(OC)cc23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3740474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWNHFSBIYOLUKO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3742420 |
| Active Moiety | CHEMBL3742420 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
3.60
ALogP
7
HBA
2
HBD
73.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.8 | 7.8 | 15.9 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.79 | 5.79 | 1636.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 15.9 | nM | 7.8 | Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed ... | 26555041 |
| D(2) dopamine receptor | Ki | = | 1636.0 | nM | 5.79 | Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed... | 26555041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26555041 | 10.1021/acs.jmedchem.5b01031 | D(2) dopamine receptor | 1 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | D(3) dopamine receptor | 1 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine