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Compound Detail

CHEMBL596987

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Clc1ccc([C@]23CNC[C@H]2[C@@H]3COC2CCCC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596987
Phase Preclinical
Structure Type MOL
InChI Key ONSLZFSSJGOMSK-GRDNDAEWSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
4.04
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.90
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 C17H21Cl2NO
MW 326.27
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.46

Activity Summary

Ki 6 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 9.8 9.45 0.2 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.6 9.45 0.3 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.6 8.4 2.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter Ki = 0.1585 nM 9.8 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent serotonin transporter Ki = 0.2512 nM 9.6 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent serotonin transporter Ki = 0.5012 nM 9.3 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter Ki = 0.7943 nM 9.1 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent dopamine transporter Ki = 2.512 nM 8.6 Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... 20170186
Sodium-dependent dopamine transporter Ki = 6.31 nM 8.2 Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... 20170186

Literature References

PubMed DOI Target Context # Activities
20170186 10.1021/jm901818u Sodium-dependent dopamine transporter 2
20170186 10.1021/jm901818u Sodium-dependent noradrenaline transporter 2
20170186 10.1021/jm901818u Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine