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Compound Detail

CHEMBL383706

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CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383706
Phase Preclinical
Structure Type MOL
InChI Key HGBGXSPIBLZGHS-SJCJKPOMSA-N
3
Targets
6
Activities
1
Assay Types
12
PK Parameters
16
Publications
0
Known Names

Molecular Properties

385.3
MW (Da)
3.83
ALogP
3
HBA
2
HBD
72.2
PSA (Ų)
0.84
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 C17H18Cl2N2O2S
MW 385.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.42

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.0 9.0 1.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.05 7.05 90.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.11 6.11 770.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 60.0 mL.min-1.kg-1 Rattus norvegicus
CL 31.0 mL.min-1.kg-1 Canis lupus familiaris
F 44.0 % Rattus norvegicus
F 66.0 % Canis lupus familiaris
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
T1/2 7.0 hr Canis lupus familiaris
Tmax 1.0 hr Rattus norvegicus
Tmax 2.0 hr Canis lupus familiaris
Vd 19.0 L.kg-1 Canis lupus familiaris
Vd 1050.0 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 1.0 nM 9.0 Inhibition of serotonin re-uptake at human serotonin transporter expressed in HE... 16314097
Sodium-dependent serotonin transporter IC50 = 1.0 nM 9.0 Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29... 18571404
Sodium-dependent dopamine transporter IC50 = 90.0 nM 7.05 Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK2... 16314097
Sodium-dependent dopamine transporter IC50 = 90.0 nM 7.05 Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 ... 18571404
Sodium-dependent noradrenaline transporter IC50 = 770.0 nM 6.11 Inhibition of noradrenaline re-uptake at human noradrenaline transporter express... 16314097
Sodium-dependent noradrenaline transporter IC50 = 770.0 nM 6.11 Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE... 18571404

Literature References

PubMed DOI Target Context # Activities
16314097 10.1016/j.bmcl.2005.11.031 Rattus norvegicus 6
18571404 10.1016/j.bmcl.2008.06.001 Canis familiaris 6
16314097 10.1016/j.bmcl.2005.11.031 Caco-2 3
16314097 10.1016/j.bmcl.2005.11.031 No relevant target 2
16314097 10.1016/j.bmcl.2005.11.031 Liver microsomes 2
18571404 10.1016/j.bmcl.2008.06.001 Caco-2 2
18571404 10.1016/j.bmcl.2008.06.001 Unchecked 2
18571404 10.1016/j.bmcl.2008.06.001 No relevant target 2
16314097 10.1016/j.bmcl.2005.11.031 Sodium-dependent serotonin transporter 1
16314097 10.1016/j.bmcl.2005.11.031 Sodium-dependent dopamine transporter 1
16314097 10.1016/j.bmcl.2005.11.031 Sodium-dependent noradrenaline transporter 1
16314097 10.1016/j.bmcl.2005.11.031 Serotonin and norepinephrine transporters (SERT/NET) 1
16314097 10.1016/j.bmcl.2005.11.031 Monoamine transporters; serotonin & dopamine 1
18571404 10.1016/j.bmcl.2008.06.001 Sodium-dependent serotonin transporter 1
18571404 10.1016/j.bmcl.2008.06.001 Sodium-dependent dopamine transporter 1
18571404 10.1016/j.bmcl.2008.06.001 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine