Compound Detail
CHEMBL2321999
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Basic Information
| ChEMBL ID | CHEMBL2321999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMLBVCPRUZMORG-JTQLQIEISA-N |
6
Targets
7
Activities
3
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
242.2
MW (Da)
3.63
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
EC50 2 meas. best 7.34
IC50 2 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 7.34 | 7.0 | 46.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 6.0 | nM | 8.22 | Inhibition of human recombinant DAT expressed in HEK cells | 24900562 |
| Sodium-dependent noradrenaline transporter | Ki | = | 17.0 | nM | 7.77 | Inhibition of human recombinant NET expressed in HEK cells | 24900562 |
| Rattus norvegicus | EC50 | = | 46.0 | nM | 7.34 | In vivo NET occupancy in sc dosed Long Evans rat thalamus assessed as unbound pl... | 24900562 |
| Rattus norvegicus | EC50 | = | 220.0 | nM | 6.66 | In vivo DAT occupancy in sc dosed Long Evans rat striatum assessed as unbound pl... | 24900562 |
| Sodium-dependent serotonin transporter | Ki | = | 220.0 | nM | 6.66 | Inhibition of human recombinant SERT expressed in HEK cells | 24900562 |
| Cytochrome P450 2D6 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of CYP2D6 (unknown origin) | 24900562 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay | 24900562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900562 | 10.1021/ml300262e | Rattus norvegicus | 7 |
| 24900562 | 10.1021/ml300262e | Plasma | 2 |
| 24900562 | 10.1021/ml300262e | ADMET | 1 |
| 24900562 | 10.1021/ml300262e | Cytochrome P450 2D6 | 1 |
| 24900562 | 10.1021/ml300262e | Liver microsomes | 1 |
| 24900562 | 10.1021/ml300262e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent serotonin transporter | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent dopamine transporter | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent noradrenaline transporter | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine