Compound Detail
CHEMBL3818345
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Cl.O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1
Basic Information
| ChEMBL ID | CHEMBL3818345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVBVSAHPLAVUMM-MIRNQTQTSA-N |
| Parent Compound | CHEMBL3819678 |
| Active Moiety | CHEMBL3819678 |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
420.8
MW (Da)
1.96
ALogP
7
HBA
2
HBD
102.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 38.9 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 40.87 | nM | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
| MRT | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine r... | 27325446 |
| Sodium-dependent serotonin transporter | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytrypta... | 27325446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27325446 | 10.1016/j.bmc.2016.06.014 | Rattus norvegicus | 5 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | Sodium-dependent noradrenaline transporter | 1 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | Sodium-dependent serotonin transporter | 1 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | Sodium-dependent dopamine transporter | 1 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | LLC-PK1 | 1 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine