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Compound Detail

CHEMBL4744824

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O=C(c1ccccc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744824
Phase Preclinical
Structure Type MOL
InChI Key GRDOSKIKNBNPPI-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
5.68
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28F2N2OS
MW 466.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.07

Activity Summary

Ki 7 meas. best 8.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.69 8.69 2.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.35 8.35 4.5 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.55 6.55 283.0 1
Unchecked
CHEMBL612545
 Ki 6.04 6.04 920.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.6 5.6 2510.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.54 5.54 2900.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.39 5.39 4110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 2.03 nM 8.69 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain co... 32947229
Sodium-dependent dopamine transporter Ki = 4.51 nM 8.35 Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes i... 32947229
Sodium-dependent serotonin transporter Ki = 283.0 nM 6.55 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... 32947229
Unchecked Ki = 920.0 nM 6.04 Displacement of [3H]-Nisoxetine from NET in Sprague-Dawley rat frontal cortex me... 32947229
D(3) dopamine receptor Ki = 2510.0 nM 5.6 Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in HEK29... 32947229
D(2) dopamine receptor Ki = 2900.0 nM 5.54 Displacement of [3H]-N-methylspiperone from human D2L receptor expressed in HEK2... 32947229
D(4) dopamine receptor Ki = 4110.0 nM 5.39 Displacement of [3H]-N-methylspiperone from human D4.4 receptor expressed in HEK... 32947229

Literature References

PubMed DOI Target Context # Activities
32947229 10.1016/j.ejmech.2020.112674 Unchecked 3
32947229 10.1016/j.ejmech.2020.112674 ADMET 2
32947229 10.1016/j.ejmech.2020.112674 Sodium-dependent dopamine transporter 1
32947229 10.1016/j.ejmech.2020.112674 Sodium-dependent serotonin transporter 1
32947229 10.1016/j.ejmech.2020.112674 Sigma non-opioid intracellular receptor 1 1
32947229 10.1016/j.ejmech.2020.112674 D(2) dopamine receptor 1
32947229 10.1016/j.ejmech.2020.112674 D(3) dopamine receptor 1
32947229 10.1016/j.ejmech.2020.112674 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine