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Compound Detail

CHEMBL383128

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CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383128
Phase Preclinical
Structure Type MOL
InChI Key PHROHJIYKYCBCW-UGSOOPFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.3
MW (Da)
4.88
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.83
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 C20H22Cl2N2O
MW 377.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 140.0 nM 6.85 Inhibition of serotonin re-uptake at human serotonin transporter expressed in HE... 16314097

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine