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Compound Detail

CHEMBL397490

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COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397490
Phase Preclinical
Structure Type MOL
InChI Key XRGOEISCAQSORF-GHMZBOCLSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

302.2
MW (Da)
3.20
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.79
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 C14H17Cl2NO2
MW 302.20
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.38

Activity Summary

Ki 6 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.49 5.36 322.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.73 5.295 1850.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.41 4.895 3910.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 322.0 nM 6.49 Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane 17446076
Sodium-dependent serotonin transporter Ki = 1850.0 nM 5.73 Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane 17446076
Sodium-dependent noradrenaline transporter Ki = 3910.0 nM 5.41 Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane 17446076
Sodium-dependent serotonin transporter Ki = 13800.0 nM 4.86 Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane 17446076
Sodium-dependent noradrenaline transporter Ki = 41600.0 nM 4.38 Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane 17446076
Sodium-dependent dopamine transporter Ki = 59400.0 nM 4.23 Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane 17446076

Literature References

PubMed DOI Target Context # Activities
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent dopamine transporter 2
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent serotonin transporter 2
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent noradrenaline transporter 2

Data from ChEMBL 36 via Core Engine