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Compound Detail

CHEMBL5592085

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[O-][S+](CCN1CCCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592085
Phase Preclinical
Structure Type MOL
InChI Key GTPXBKXJSXCFEW-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

512.7
MW (Da)
4.41
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34F2N2O2S
MW 512.67
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.60

Activity Summary

Ki 7 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.08 8.08 8.4 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.5 7.45 32.0 2
Unchecked
CHEMBL612545
 Ki 6.74 5.99 184.0 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.45 5.45 3520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 8.37 nM 8.08 Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated f... 38117239
Sodium-dependent dopamine transporter Ki = 32.0 nM 7.5 Displacement of [3H]WIN35428 from wild type human DAT expressed in COS-7 cells i... 38117239
Sodium-dependent dopamine transporter Ki = 40.0 nM 7.4 Inhibition of [3H]dopamine uptake from wild type human DAT expressed in COS-7 ce... 38117239
Unchecked Ki = 184.0 nM 6.74 Displacement of [3H]WIN35428 from human DAT Y156F mutant expessed in COS-7 cells... 38117239
Unchecked Ki = 1440.0 nM 5.84 Inhibition of [3H]dopamine uptake from human DAT Y335A mutant expressed in COS-7... 38117239
Sodium-dependent serotonin transporter Ki = 3520.0 nM 5.45 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubat... 38117239
Unchecked Ki = 4040.0 nM 5.39 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat prefrontal cortex ... 38117239

Literature References

PubMed DOI Target Context # Activities
38117239 10.1021/acs.jmedchem.3c02037 Unchecked 6
38117239 10.1021/acs.jmedchem.3c02037 Sodium-dependent dopamine transporter 3
38117239 10.1021/acs.jmedchem.3c02037 ADMET 2
38117239 10.1021/acs.jmedchem.3c02037 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine