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Compound Detail

CHEMBL403251

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CCc1cc(Cl)ccc1Oc1cc(C)ncc1CNC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL403251
Phase Preclinical
Structure Type MOL
InChI Key JEYCKWDBZTXTRQ-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

290.8
MW (Da)
4.12
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19ClN2O
MW 290.79
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.68

Activity Summary

IC50 3 meas. best 7.7
Ki 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.75 7.75 18.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.7 7.7 20.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.66 7.66 22.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.13 7.13 74.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.36 5.36 4350.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 4.47 4.47 34100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 18.0 nM 7.75 Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells 18313294
Sodium-dependent serotonin transporter IC50 = 20.0 nM 7.7 Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in ... 18417343
Sodium-dependent noradrenaline transporter IC50 = 22.0 nM 7.66 Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK... 18417343
Sodium-dependent noradrenaline transporter Ki = 74.0 nM 7.13 Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfect... 18313294
Sodium-dependent dopamine transporter Ki = 4350.0 nM 5.36 Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells 18313294
Sodium-dependent dopamine transporter IC50 = 34100.0 nM 4.47 Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells 18417343

Literature References

PubMed DOI Target Context # Activities
18313294 10.1016/j.bmcl.2008.02.036 Sodium-dependent dopamine transporter 1
18313294 10.1016/j.bmcl.2008.02.036 Sodium-dependent noradrenaline transporter 1
18313294 10.1016/j.bmcl.2008.02.036 Sodium-dependent serotonin transporter 1
18417343 10.1016/j.bmcl.2008.03.082 Sodium-dependent serotonin transporter 1
18417343 10.1016/j.bmcl.2008.03.082 Sodium-dependent noradrenaline transporter 1
18417343 10.1016/j.bmcl.2008.03.082 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine