Compound Detail
CHEMBL1794988
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O=C(O)/C=C/C(=O)O.OC1CCCc2nc3ccccc3c(NCc3c(F)c(F)c(F)c(F)c3F)c21
Basic Information
| ChEMBL ID | CHEMBL1794988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJHOBAOZIVAPRZ-WLHGVMLRSA-N |
| Parent Compound | CHEMBL298636 |
| Active Moiety | CHEMBL298636 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
394.3
MW (Da)
4.91
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar | 2754707 |
| Acetylcholinesterase | IC50 | = | 12600.0 | nM | 4.9 | In vitro inhibition against acetylcholinesterase in rat striata. | 2754707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754707 | 10.1021/jm00128a024 | Mus musculus | 6 |
| 2754707 | 10.1021/jm00128a024 | Rattus norvegicus | 1 |
| 2754707 | 10.1021/jm00128a024 | Acetylcholinesterase | 1 |
| 2754707 | 10.1021/jm00128a024 | Norepinephrine transporter | 1 |
Data from ChEMBL 36 via Core Engine