Compound Detail
CHEMBL2032047
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C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3(C(=O)O)CCOCC3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL2032047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAGMVCCGAJTQIV-MBOZVWFJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
5.45
ALogP
3
HBA
2
HBD
65.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 40.0 | nM | 7.4 | Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting | 22542010 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human Erg expressed in HEK293 cells assessed as rubidium efflux af... | 22542010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22542010 | 10.1016/j.bmcl.2012.04.006 | Melanin-concentrating hormone receptor 1 | 1 |
| 22542010 | 10.1016/j.bmcl.2012.04.006 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine