Compound Detail
CHEMBL538425
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CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCN(S(C)(=O)=O)CC1=O
Basic Information
| ChEMBL ID | CHEMBL538425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RATQHHUOBPYUKD-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
622.7
MW (Da)
3.01
ALogP
6
HBA
0
HBD
90.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 9.44 | 8.3033 | 0.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 0.36 | nM | 9.44 | Displacement of [125I]MCH from human MCH1R expressed in CHO cells | 19683441 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 0.71 | nM | 9.15 | Displacement of[125I]MCH from human MCH1R expressed in CHO cells | 19361985 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 480.0 | nM | 6.32 | Displacement of[125I]MCH from human MCH1R expressed in CHO cells | 19361985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19361985 | 10.1016/j.bmcl.2009.03.102 | Melanin-concentrating hormone receptor 1 | 2 |
| 19683441 | 10.1016/j.bmcl.2009.07.132 | LLC-PK1 | 2 |
| 19683441 | 10.1016/j.bmcl.2009.07.132 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine