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Compound Detail

CHEMBL4750660

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[O-][S+](CCNC1CCN(Cc2ccc(F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750660
Phase Preclinical
Structure Type MOL
InChI Key FECGZFUZXKQCAY-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
5.20
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29F3N2OS
MW 486.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

Ki 7 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.58 7.58 26.5 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.3 7.3 50.6 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.43 6.43 373.0 1
Unchecked
CHEMBL612545
 Ki 4.95 4.95 11200.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.91 4.91 12400.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 4.91 4.91 12400.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 4.12 4.12 76800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 26.5 nM 7.58 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain co... 32947229
Sodium-dependent dopamine transporter Ki = 50.6 nM 7.3 Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes i... 32947229
Sodium-dependent serotonin transporter Ki = 373.0 nM 6.43 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... 32947229
Unchecked Ki = 11200.0 nM 4.95 Displacement of [3H]-Nisoxetine from NET in Sprague-Dawley rat frontal cortex me... 32947229
D(2) dopamine receptor Ki = 12400.0 nM 4.91 Displacement of [3H]-N-methylspiperone from human D2L receptor expressed in HEK2... 32947229
D(3) dopamine receptor Ki = 12400.0 nM 4.91 Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in HEK29... 32947229
D(4) dopamine receptor Ki = 76800.0 nM 4.12 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 3
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