Compound Detail
CHEMBL3323113
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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4c(CO)cccc4n3)CC2)cc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL3323113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFDSONZAQMFHCW-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
3.27
ALogP
8
HBA
2
HBD
98.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.35 | 7.3433 | 45.0 | 3 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.03 | 6.03 | 934.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 45.0 | nM | 7.35 | Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... | 25126833 |
| D(3) dopamine receptor | Ki | = | 45.4 | nM | 7.34 | Binding Assay: The affinities of the target compounds were determined using radi... | - |
| D(3) dopamine receptor | Ki | = | 45.4 | nM | 7.34 | Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... | - |
| D(2) dopamine receptor | Ki | = | 934.0 | nM | 6.03 | Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... | 25126833 |
| D(2) dopamine receptor | Ki | = | 934.0 | nM | 6.03 | Binding Assay: The affinities of the target compounds were determined using radi... | - |
| D(2) dopamine receptor | Ki | = | 934.0 | nM | 6.03 | Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25126833 | 10.1021/jm500801r | D(3) dopamine receptor | 1 |
| 25126833 | 10.1021/jm500801r | Unchecked | 1 |
| 25126833 | 10.1021/jm500801r | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine