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Compound Detail

CHEMBL4634776

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CC(O)CN1[C@H](C)CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4634776
Phase Preclinical
Structure Type MOL
InChI Key OTDIVKIWFIAMSC-UFXHZAECSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
3.58
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32F2N2O2S
MW 450.60
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

Ki 6 meas. best 6.61
IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.61 6.61 245.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.5 6.5 315.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.39 6.325 406.0 2
Unchecked
CHEMBL612545
 Ki 5.52 5.52 3030.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.14 5.14 7300.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.72 4.72 19200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 245.0 nM 6.61 Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes i... 31661268
Sigma non-opioid intracellular receptor 1 Ki = 315.0 nM 6.5 Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex m... 31661268
Sodium-dependent dopamine transporter Ki = 406.0 nM 6.39 Displacement of [3H]WIN35428 from DAT (unknown origin) transiently expressed in ... 31661268
Sodium-dependent dopamine transporter Ki = 552.0 nM 6.26 Inhibition of human DAT transiently expressed in COS7 cells assessed as reductio... 31661268
Unchecked Ki = 3030.0 nM 5.52 Displacement of [3H]WIN35428 from DAT Y156F mutant (unknown origin) transiently ... 31661268
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7300.0 nM 5.14 Inhibition of human ERG 31661268
Sodium-dependent serotonin transporter Ki = 19200.0 nM 4.72 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... 31661268

Literature References

PubMed DOI Target Context # Activities
31661268 10.1021/acs.jmedchem.9b01188 Sodium-dependent dopamine transporter 3
31661268 10.1021/acs.jmedchem.9b01188 Unchecked 3
31661268 10.1021/acs.jmedchem.9b01188 Sodium-dependent serotonin transporter 1
31661268 10.1021/acs.jmedchem.9b01188 Sigma non-opioid intracellular receptor 1 1
31661268 10.1021/acs.jmedchem.9b01188 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31661268 10.1021/acs.jmedchem.9b01188 ADMET 1

Data from ChEMBL 36 via Core Engine