Compound Detail
CHEMBL3323018
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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3sc4ncccc4c3N)CC2)cc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL3323018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVVUETVVMPRMEL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
4.32
ALogP
8
HBA
2
HBD
100.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.32 | 6.32 | 481.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 35.0 | nM | 7.46 | Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... | 25126833 |
| D(2) dopamine receptor | Ki | = | 481.0 | nM | 6.32 | Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... | 25126833 |
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