Compound Detail
CHEMBL1934130
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CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4c(c3)c3ccccc3n4C(N)=O)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1934130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFKZKRWZCHJQIT-RUZDIDTESA-N |
4
Targets
5
Activities
2
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
4.84
ALogP
4
HBA
2
HBD
80.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Ki 1 meas. best 7.89
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 |
| Melanin-concentrating hormone receptor 2 CHEMBL5038 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 37.0 | % | Rattus norvegicus |
| F | 73.0 | % | Canis lupus familiaris |
| F | 47.0 | % | Macaca mulatta |
| MRT | 18.0 | hr | Rattus norvegicus |
| MRT | 11.0 | hr | Canis lupus familiaris |
| MRT | 6.1 | hr | Macaca mulatta |
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 |
| Melanin-concentrating hormone receptor 2 | Ki | = | 13.0 | nM | 7.89 | Displacement of [3H]N-(1'-((9-ethyl-9H-carbazol-3-yl)methyl)-2,3-dihydrospiro[in... | 22123324 |
| D(2) dopamine receptor | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of dopamine D2 receptor | 22123324 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human ERG by rubidium [86Rb] efflux assay | 22123324 |
| Sodium-dependent serotonin transporter | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of serotonin transporter | 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 | Canis familiaris | 3 |
| 22123324 | 10.1016/j.bmcl.2011.10.125 | Rhesus monkey | 3 |
| 22123324 | 10.1016/j.bmcl.2011.10.125 | Melanin-concentrating hormone receptor 2 | 2 |
| 22123324 | 10.1016/j.bmcl.2011.10.125 | Melanin-concentrating hormone receptor 1 | 2 |
| 22123324 | 10.1016/j.bmcl.2011.10.125 | Unchecked | 2 |
| 22123324 | 10.1016/j.bmcl.2011.10.125 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 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