Compound Detail
CHEMBL6041377
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COc1cccc(N2CCN(C(=O)NCCCCN3CCN(c4cc(C(F)(F)F)nc(C(C)(C)C)n4)CC3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL6041377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNPQCNYHSBXSTH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
4.24
ALogP
7
HBA
1
HBD
77.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.89 | 7.89 | 13.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.12 | 6.12 | 762.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 13.0 | nM | 7.89 | Binding Assay: The affinities of the target compounds were determined using radi... | - |
| D(3) dopamine receptor | Ki | = | 13.0 | nM | 7.89 | Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... | - |
| D(2) dopamine receptor | Ki | = | 762.0 | nM | 6.12 | Binding Assay: The affinities of the target compounds were determined using radi... | - |
| D(2) dopamine receptor | Ki | = | 762.0 | nM | 6.12 | Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... | - |
Data from ChEMBL 36 via Core Engine