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Compound Detail

CHEMBL284994

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CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284994
Phase Preclinical
Structure Type MOL
InChI Key VGKDLMBJGBXTGI-YVEFUNNKSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

306.2
MW (Da)
5.18
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.81
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H17Cl2N
MW 306.24
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.12

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 IC50 8.0 7.68 10.0 2
Transporter
CHEMBL6184
 IC50 7.66 7.66 22.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.41 7.0133 39.0 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.36 7.05 44.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter IC50 = 10.0 nM 8.0 Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothal... 6492080
Transporter IC50 = 22.0 nM 7.66 Inhibition of [3H]norepinephrine reuptake at NET in rat brain synaptosome by sci... 21093273
Sodium-dependent serotonin transporter IC50 = 39.0 nM 7.41 Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, ... 6492080
Norepinephrine transporter IC50 = 44.0 nM 7.36 Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothal... 6492080
Sodium-dependent dopamine transporter IC50 = 44.0 nM 7.36 Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum... 6492080
Sodium-dependent serotonin transporter IC50 = 50.0 nM 7.3 Inhibition of [3H]serotonin reuptake at SERT in rat corpus striatum by scintilla... 21093273
Sodium-dependent dopamine transporter IC50 = 60.0 nM 7.22 Inhibition of [3H]dopamine reuptake at DAT in rat hypothalamus by scintillation ... 21093273
Sodium-dependent dopamine transporter IC50 = 270.0 nM 6.57 Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum... 6492080
Sodium-dependent serotonin transporter IC50 = 470.0 nM 6.33 Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, ... 6492080

Literature References

PubMed DOI Target Context # Activities
36948129 10.1016/j.ejmech.2023.115273 Cortical neurone 4
6492080 10.1021/jm00377a021 Sodium-dependent dopamine transporter 2
6492080 10.1021/jm00377a021 Sodium-dependent serotonin transporter 2
6492080 10.1021/jm00377a021 Norepinephrine transporter 2
21093273 10.1016/j.bmc.2010.10.034 Sodium-dependent serotonin transporter 1
21093273 10.1016/j.bmc.2010.10.034 Sodium-dependent dopamine transporter 1
21093273 10.1016/j.bmc.2010.10.034 Transporter 1

Data from ChEMBL 36 via Core Engine