Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL549825

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Clc1cccc(OC(c2cccnc2)[C@@H]2CCCNC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL549825
Phase Preclinical
Structure Type MOL
InChI Key RILKVQPDTVTHBN-FWJOYPJLSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

337.2
MW (Da)
4.51
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18Cl2N2O
MW 337.25
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.79

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.4 8.1 4.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.22 7.61 6.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.05 7.755 9.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.62 5.62 2400.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.18 5.18 6610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 4.0 nM 8.4 Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells 19359175
Sodium-dependent dopamine transporter IC50 = 6.0 nM 8.22 Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells 19359175
Sodium-dependent noradrenaline transporter IC50 = 9.0 nM 8.05 Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells 19359175
Sodium-dependent serotonin transporter IC50 = 16.0 nM 7.8 Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells 19359175
Sodium-dependent noradrenaline transporter IC50 = 35.0 nM 7.46 Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells 19359175
Sodium-dependent dopamine transporter IC50 = 99.0 nM 7.0 Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells 19359175
Cytochrome P450 2D6 IC50 = 2400.0 nM 5.62 Inhibition of CYP2D6 19359175
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6610.0 nM 5.18 Inhibition of human ERG channel 19359175

Literature References

PubMed DOI Target Context # Activities
19359175 10.1016/j.bmcl.2009.03.090 Sodium-dependent serotonin transporter 2
19359175 10.1016/j.bmcl.2009.03.090 Sodium-dependent noradrenaline transporter 2
19359175 10.1016/j.bmcl.2009.03.090 Sodium-dependent dopamine transporter 2
19359175 10.1016/j.bmcl.2009.03.090 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19359175 10.1016/j.bmcl.2009.03.090 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine