Compound Detail
CHEMBL487788
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O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL487788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVLDTEKPXVTOGI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
5.41
ALogP
5
HBA
2
HBD
73.4
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | IC50 | = | 1100.0 | nM | 5.96 | Antagonist activity at dopamine D2 receptor | 18829311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18829311 | 10.1016/j.bmcl.2008.09.032 | Muscarinic acetylcholine receptor M1 | 2 |
| 18829311 | 10.1016/j.bmcl.2008.09.032 | Muscarinic acetylcholine receptor M2 | 1 |
| 18829311 | 10.1016/j.bmcl.2008.09.032 | Muscarinic acetylcholine receptor M3 | 1 |
| 18829311 | 10.1016/j.bmcl.2008.09.032 | Muscarinic acetylcholine receptor M4 | 1 |
| 18829311 | 10.1016/j.bmcl.2008.09.032 | Muscarinic acetylcholine receptor M5 | 1 |
| 18829311 | 10.1016/j.bmcl.2008.09.032 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine