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Compound Detail

CHEMBL219116

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COC(=O)C(c1ccc(Cl)cc1)C1CCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219116
Phase Preclinical
Structure Type MOL
InChI Key DJLLHNLJLSEKHJ-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

267.8
MW (Da)
2.74
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18ClNO2
MW 267.76
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.12

Activity Summary

Ki 5 meas. best 7.6
IC50 4 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.96 6.905 11.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.96 6.765 11.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.6 6.65 25.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.96 6.96 110.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.23 5.225 5900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 11.0 nM 7.96 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 11.0 nM 7.96 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 25.0 nM 7.6 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 110.0 nM 6.96 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 1400.0 nM 5.85 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 2000.0 nM 5.7 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 2700.0 nM 5.57 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 5900.0 nM 5.23 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 6000.0 nM 5.22 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864

Literature References

PubMed DOI Target Context # Activities
17228864 10.1021/jm0608614 Sodium-dependent dopamine transporter 4
17228864 10.1021/jm0608614 Sodium-dependent serotonin transporter 4
17228864 10.1021/jm0608614 Sodium-dependent noradrenaline transporter 4
17228864 10.1021/jm0608614 Monoamine transporters; Norepinephrine & dopamine 2

Data from ChEMBL 36 via Core Engine