Compound Detail
CHEMBL3323013
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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3nc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL3323013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZSHNIANTLMMJR-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.00
ALogP
6
HBA
2
HBD
90.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.07
Ki 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 8.07 | 7.375 | 8.5 | 2 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.52 | 6.415 | 301.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.47 | 6.47 | 336.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 4.3 | nM | 8.37 | Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... | 25126833 |
| D(3) dopamine receptor | IC50 | = | 8.5 | nM | 8.07 | Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+... | 25126833 |
| D(3) dopamine receptor | IC50 | = | 208.0 | nM | 6.68 | Antagonist activity against human D3R expressed in CHO cells assessed as inhibit... | 25126833 |
| D(2) dopamine receptor | IC50 | = | 301.0 | nM | 6.52 | Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhi... | 25126833 |
| D(2) dopamine receptor | Ki | = | 336.0 | nM | 6.47 | Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... | 25126833 |
| D(2) dopamine receptor | IC50 | = | 490.0 | nM | 6.31 | Antagonist activity against human D2R expressed in CHO cells assessed as inhibit... | 25126833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25126833 | 10.1021/jm500801r | D(3) dopamine receptor | 7 |
| 25126833 | 10.1021/jm500801r | D(2) dopamine receptor | 7 |
| 25126833 | 10.1021/jm500801r | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine