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Compound Detail

CHEMBL301514

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CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301514
Phase Preclinical
Structure Type MOL
InChI Key QAOIAICAGBDCEV-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

308.2
MW (Da)
4.50
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.86
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 C16H15Cl2NO
MW 308.21
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.33

Activity Summary

IC50 6 meas. best 9.96
Ki 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 9.96 9.28 0.1 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.28 8.835 0.5 2
Norepinephrine transporter
CHEMBL304
 IC50 9.09 8.645 0.8 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.52 8.52 3.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.96 7.96 11.0 1
Norepinephrine transporter
CHEMBL304
 Ki 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 0.11 nM 9.96 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter IC50 = 0.52 nM 9.28 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 0.82 nM 9.09 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter IC50 = 2.5 nM 8.6 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter Ki = 3.0 nM 8.52 Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate me... 15115403
Sodium-dependent dopamine transporter IC50 = 4.1 nM 8.39 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 6.3 nM 8.2 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter Ki = 11.0 nM 7.96 Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate mem... 15115403
Norepinephrine transporter Ki = 24.0 nM 7.62 Displacement of from norepinephrine transporter of frozen rat caudate membranes 15115403

Literature References

PubMed DOI Target Context # Activities
2999402 10.1021/jm00150a012 Mus musculus 3
2999402 10.1021/jm00150a012 Sodium-dependent serotonin transporter 3
2999402 10.1021/jm00150a012 Sodium-dependent dopamine transporter 2
2999402 10.1021/jm00150a012 Norepinephrine transporter 2
15115403 10.1021/jm0305873 Sodium-dependent dopamine transporter 1
15115403 10.1021/jm0305873 Sodium-dependent serotonin transporter 1
15115403 10.1021/jm0305873 Norepinephrine transporter 1

Data from ChEMBL 36 via Core Engine