Compound Detail
CHEMBL4245867
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Basic Information
| ChEMBL ID | CHEMBL4245867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLMXOIOZHMEERQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
5.09
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.58 | 6.58 | 260.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.13 | 6.13 | 740.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-... | 30007567 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 260.0 | nM | 6.58 | Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells a... | 30293797 |
| Sodium-dependent serotonin transporter | IC50 | = | 740.0 | nM | 6.13 | Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]... | 30007567 |
| Sodium-dependent serotonin transporter | IC50 | = | 740.0 | nM | 6.13 | Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells after... | 30293797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30007567 | 10.1016/j.bmc.2018.06.043 | Sodium-dependent serotonin transporter | 1 |
| 30007567 | 10.1016/j.bmc.2018.06.043 | Sodium-dependent dopamine transporter | 1 |
| 30007567 | 10.1016/j.bmc.2018.06.043 | Sodium-dependent noradrenaline transporter | 1 |
| 30293797 | 10.1016/j.bmc.2018.09.033 | Sodium-dependent dopamine transporter | 1 |
| 30293797 | 10.1016/j.bmc.2018.09.033 | Sodium-dependent noradrenaline transporter | 1 |
| 30293797 | 10.1016/j.bmc.2018.09.033 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine