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Compound Detail

CHEMBL172524

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NCC1C2CCC(C2)C1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172524
Phase Preclinical
Structure Type MOL
InChI Key JGDHOGCSEVVPRV-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

235.8
MW (Da)
3.43
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.84
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 C14H18ClN
MW 235.76
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.40

Activity Summary

IC50 8 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.11 7.0125 7.7 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 7.7 nM 8.11 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 34.9 nM 7.46 Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as ... 10072685
Sodium-dependent dopamine transporter IC50 = 46.0 nM 7.34 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 65.3 nM 7.18 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 207.0 nM 6.68 Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as t... 10072685
Sodium-dependent dopamine transporter IC50 = 230.0 nM 6.64 Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as ... 10072685
Sodium-dependent dopamine transporter IC50 = 348.0 nM 6.46 Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as ... 10072685
Sodium-dependent dopamine transporter IC50 = 593.0 nM 6.23 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