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Compound Detail

CHEMBL316341

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CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316341
Phase Preclinical
Structure Type MOL
InChI Key FIJOQRLYVALYIU-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
5.92
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.65
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23Cl2NO
MW 364.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.46

Activity Summary

Ki 5 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.89 8.235 1.3 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.85 6.365 140.0 2
Norepinephrine transporter
CHEMBL304
 Ki 6.0 6.0 1010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 1.3 nM 8.89 Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate me... 15115403
Sodium-dependent serotonin transporter Ki = 26.0 nM 7.58 Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate me... 15115403
Sodium-dependent dopamine transporter Ki = 140.0 nM 6.85 Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate mem... 15115403
Norepinephrine transporter Ki = 1010.0 nM 6.0 Displacement of from norepinephrine transporter of frozen rat caudate membranes 15115403
Sodium-dependent dopamine transporter Ki = 1310.0 nM 5.88 Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate mem... 15115403

Literature References

PubMed DOI Target Context # Activities
15115403 10.1021/jm0305873 Sodium-dependent dopamine transporter 2
15115403 10.1021/jm0305873 Sodium-dependent serotonin transporter 2
15115403 10.1021/jm0305873 Norepinephrine transporter 2

Data from ChEMBL 36 via Core Engine