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Compound Detail

CHEMBL355283

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NCC1C2CCC(C2)C1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355283
Phase Preclinical
Structure Type MOL
InChI Key GELSJFZDHVLESJ-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

201.3
MW (Da)
2.78
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N
MW 201.31
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.76

Activity Summary

IC50 8 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.6 5.865 251.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 251.0 nM 6.6 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 340.0 nM 6.47 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 816.0 nM 6.09 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 875.0 nM 6.06 Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as ... 10072685
Sodium-dependent dopamine transporter IC50 = 2220.0 nM 5.65 Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as ... 10072685
Sodium-dependent dopamine transporter IC50 = 2900.0 nM 5.54 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 3500.0 nM 5.46 Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as ... 10072685
Sodium-dependent dopamine transporter IC50 = 8850.0 nM 5.05 Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as ... 10072685

Literature References

PubMed DOI Target Context # Activities
10072685 10.1021/jm980566m Sodium-dependent dopamine transporter 12

Data from ChEMBL 36 via Core Engine