Compound Detail
CHEMBL544039
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Cl.O=C(CCCN1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL544039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIUIBCUCGCSTQK-OTTABGKNSA-N |
| Parent Compound | CHEMBL1192750 |
| Active Moiety | CHEMBL1192750 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
5.69
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dopamine receptor CHEMBL2093868 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dopamine receptor | IC50 | = | 19.0 | nM | 7.72 | Inhibition of [3H]spiroperidol (0.5 nM) binding to dopamine receptor from rat st... | 3941416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3941416 | 10.1021/jm00151a002 | Rattus norvegicus | 3 |
| 3941416 | 10.1021/jm00151a002 | Dopamine receptor | 1 |
| 3941416 | 10.1021/jm00151a002 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine