Compound Detail
CHEMBL215964
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CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
Basic Information
| ChEMBL ID | CHEMBL215964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMQCKWJLBLXVCD-QFWOEDSFSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
4.67
ALogP
5
HBA
1
HBD
62.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Ki 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 293.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | Ki | = | 8.4 | nM | 8.08 | Binding activity against human MCH-R1 | 16889961 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi... | 31678007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16889961 | 10.1016/j.bmcl.2006.07.058 | Mus musculus | 2 |
| 16889961 | 10.1016/j.bmcl.2006.07.058 | Melanin-concentrating hormone receptor 1 | 1 |
| 16889961 | 10.1016/j.bmcl.2006.07.058 | Melanin-concentrating hormone receptor 2 | 1 |
| 16889961 | 10.1016/j.bmcl.2006.07.058 | Rattus norvegicus | 1 |
| 31678007 | 10.1016/j.bmcl.2019.126741 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine