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Compound Detail

CHEMBL599639

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Clc1ccc([C@]23CNC[C@H]2[C@@H]3COCC2CC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599639
Phase Preclinical
Structure Type MOL
InChI Key ORUPHFRKUPILCN-HEHGZKQESA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

312.2
MW (Da)
3.51
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19Cl2NO
MW 312.24
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.09

Activity Summary

Ki 6 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.02 8.66 1.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.71 8.255 1.9 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.6 7.15 25.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.955 nM 9.02 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter Ki = 1.95 nM 8.71 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent serotonin transporter Ki = 5.012 nM 8.3 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter Ki = 15.85 nM 7.8 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent dopamine transporter Ki = 25.12 nM 7.6 Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... 20170186
Sodium-dependent dopamine transporter Ki = 199.53 nM 6.7 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