Compound Detail
CHEMBL1934127
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CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccc(Cl)cc5c4c3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1934127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABFFVPNTRSSMPE-HHHXNRCGSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.0
MW (Da)
6.09
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 2 CHEMBL5038 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| MRT | 9.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 2 | IC50 | = | 1.0 | nM | 9.0 | Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as i... | 22123324 |
| Sodium-dependent serotonin transporter | IC50 | = | 100.0 | nM | 7.0 | Inhibition of serotonin transporter | 22123324 |
| D(2) dopamine receptor | IC50 | = | 500.0 | nM | 6.3 | Inhibition of dopamine D2 receptor | 22123324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22123324 | 10.1016/j.bmcl.2011.10.125 | Rattus norvegicus | 3 |
| 22123324 | 10.1016/j.bmcl.2011.10.125 | Melanin-concentrating hormone receptor 2 | 1 |
| 22123324 | 10.1016/j.bmcl.2011.10.125 | D(2) dopamine receptor | 1 |
| 22123324 | 10.1016/j.bmcl.2011.10.125 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine