Compound Detail
CHEMBL198842
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COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCCN1CCCc2cc3c(cc21)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C3.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL198842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOXDSSIGOMBXFF-WKIMUTGTSA-N |
| Parent Compound | CHEMBL1181939 |
| Active Moiety | CHEMBL1181939 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
730.8
MW (Da)
7.34
ALogP
5
HBA
1
HBD
64.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.3 | 6.95 | 50.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.64 | 6.64 | 227.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.51 | 6.51 | 308.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 50.0 | nM | 7.3 | Displacement of [3H]CFT from human DAT expressed in COS7 cells | 16302792 |
| Sodium-dependent serotonin transporter | Ki | = | 227.0 | nM | 6.64 | Displacement of [3H]5HT from human SERT expressed in COS7 cells | 16302792 |
| Sodium-dependent dopamine transporter | Ki | = | 250.0 | nM | 6.6 | Displacement of [3H]dopamine from human DAT expressed in COS7 cells | 16302792 |
| Sodium-dependent noradrenaline transporter | Ki | = | 308.0 | nM | 6.51 | Displacement of [3H]dopamine from human NET expressed in COS7 cells | 16302792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302792 | 10.1021/jm050431y | Sodium-dependent dopamine transporter | 2 |
| 16302792 | 10.1021/jm050431y | Sodium-dependent noradrenaline transporter | 1 |
| 16302792 | 10.1021/jm050431y | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine