Compound Detail
CHEMBL4086944
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NC(=O)c1cccc(-c2ccc(OC(=O)NC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1
Basic Information
| ChEMBL ID | CHEMBL4086944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKJIMDAMMQSFSZ-OWOJBTEDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
5.37
ALogP
5
HBA
2
HBD
87.9
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.16
IC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 8.16 | 8.08 | 6.9 | 3 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 7.18 | 7.18 | 66.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty-acid amide hydrolase 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate usin... | 28182408 |
| D(3) dopamine receptor | EC50 | = | 6.9 | nM | 8.16 | Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 c... | 28182408 |
| D(3) dopamine receptor | EC50 | = | 9.2 | nM | 8.04 | Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells ass... | 28182408 |
| D(3) dopamine receptor | EC50 | = | 9.12 | nM | 8.04 | Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells ass... | 28182408 |
| D(2) dopamine receptor | EC50 | = | 66.2 | nM | 7.18 | Agonist activity at human dopamine D2 receptor-short expressed in CHO-K1 cells a... | 28182408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28182408 | 10.1021/acs.jmedchem.6b01578 | D(3) dopamine receptor | 4 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | D(2) dopamine receptor | 2 |
| 28182408 | 10.1021/acs.jmedchem.6b01578 | Fatty-acid amide hydrolase 1 | 1 |
Data from ChEMBL 36 via Core Engine