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Compound Detail

CHEMBL402345

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CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402345
Phase Preclinical
Structure Type MOL
InChI Key YJNSSHGTSILZGM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

348.8
MW (Da)
3.56
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21ClN2O3
MW 348.83
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.01

Activity Summary

IC50 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.15 8.125 7.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.5 7.5 32.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.g-1 Homo sapiens
CL 15.0 mL.min-1.g-1 Homo sapiens
CL 21.0 uL.min-1.(10^6cells)-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 7.0 nM 8.15 Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in ... 18417343
Sodium-dependent serotonin transporter IC50 = 8.0 nM 8.1 Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells 18240382
Sodium-dependent noradrenaline transporter IC50 = 32.0 nM 7.5 Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells 18240382
Sodium-dependent noradrenaline transporter IC50 = 32.0 nM 7.5 Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK... 18417343

Literature References

PubMed DOI Target Context # Activities
18240382 10.1016/j.bmcl.2007.11.080 Sodium-dependent serotonin transporter 1
18240382 10.1016/j.bmcl.2007.11.080 Sodium-dependent noradrenaline transporter 1
18240382 10.1016/j.bmcl.2007.11.080 Liver microsomes 1
18240382 10.1016/j.bmcl.2007.11.080 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18240382 10.1016/j.bmcl.2007.11.080 ADMET 1
18240382 10.1016/j.bmcl.2007.11.080 Sodium-dependent dopamine 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
18417343 10.1016/j.bmcl.2008.03.082 Liver microsomes 1
18417343 10.1016/j.bmcl.2008.03.082 Hepatocyte 1
18417343 10.1016/j.bmcl.2008.03.082 Cytochrome P450 2D6 1
18417343 10.1016/j.bmcl.2008.03.082 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine