Compound Detail
CHEMBL4079093
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Basic Information
| ChEMBL ID | CHEMBL4079093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFOFVBVSVNPYLB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117318 |
| Active Moiety | CHEMBL4117318 |
3
Targets
5
Activities
2
Assay Types
12
PK Parameters
12
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
6.35
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.75
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 7.75 | 6.4633 | 18.0 | 3 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 6.87 | 6.87 | 135.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.408 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 110.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1003.11 | nM | Rattus norvegicus |
| Cmax | 108.34 | nM | Rattus norvegicus |
| Cmax | 74.23 | nM | Rattus norvegicus |
| F | 21.0 | % | Rattus norvegicus |
| T1/2 | 1.617 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 2.417 | hr | Rattus norvegicus |
| Tmax | 0.08333 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Vd | 23.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate usin... | 28182408 |
| D(3) dopamine receptor | EC50 | = | 18.0 | nM | 7.75 | Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 c... | 28182408 |
| D(2) dopamine receptor | EC50 | = | 135.0 | nM | 6.87 | Agonist activity at human dopamine D2 receptor-short expressed in CHO-K1 cells a... | 28182408 |
| D(3) dopamine receptor | EC50 | = | 1500.0 | nM | 5.82 | Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells ass... | 28182408 |
| D(3) dopamine receptor | EC50 | = | 1513.56 | nM | 5.82 | Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells ass... | 28182408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28182408 | 10.1021/acs.jmedchem.6b01578 | Rattus norvegicus | 6 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | D(3) dopamine receptor | 4 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | Brain | 4 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | Fatty-acid amide hydrolase 1 | 2 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | D(2) dopamine receptor | 2 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | Plasma | 2 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | Liver | 1 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | Beta-1 adrenergic receptor | 1 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | Beta-2 adrenergic receptor | 1 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | 5-hydroxytryptamine receptor 1A | 1 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | 5-hydroxytryptamine receptor 1B | 1 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | Monoglyceride lipase | 1 |
Data from ChEMBL 36 via Core Engine