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Compound Detail

CHEMBL2380981

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CN(C)C[C@@H]1CCC[C@H]1c1ccc2c(c1)c(C#N)cn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380981
Phase Preclinical
Structure Type MOL
InChI Key MTLYLLNBEUJEJH-HOCLYGCPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
3.50
ALogP
3
HBA
0
HBD
32.0
PSA (Ų)
0.86
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 C18H23N3
MW 281.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 570.0 nM 6.24 Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane... 23578689

Literature References

PubMed DOI Target Context # Activities
23578689 10.1016/j.bmcl.2013.03.045 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine