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Compound Detail

CHEMBL358368

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CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358368
Phase Preclinical
Structure Type MOL
InChI Key JOQQHMGSIKNGAF-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
5.07
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.75
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23Cl2N
MW 312.28
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.24

Activity Summary

IC50 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.85 7.6133 14.2 6
Norepinephrine transporter
CHEMBL304
 IC50 7.02 7.02 96.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.58 6.58 261.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 14.2 nM 7.85 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Sodium-dependent dopamine transporter IC50 = 14.2 nM 7.85 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 21.3 nM 7.67 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 29.3 nM 7.53 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 29.3 nM 7.53 Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as ... 10072685
Sodium-dependent dopamine transporter IC50 = 56.3 nM 7.25 Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as ... 10072685
Norepinephrine transporter IC50 = 96.0 nM 7.02 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent serotonin transporter IC50 = 261.0 nM 6.58 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846

Literature References

PubMed DOI Target Context # Activities
10072685 10.1021/jm980566m Sodium-dependent dopamine transporter 6
10579846 10.1021/jm990306k Sodium-dependent dopamine transporter 2
10579846 10.1021/jm990306k Norepinephrine transporter 1
10579846 10.1021/jm990306k Sodium-dependent serotonin transporter 1
10579846 10.1021/jm990306k Unchecked 1
10579846 10.1021/jm990306k Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine