Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4750607

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
OC(Cc1ccccc1)CN1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750607
Phase Preclinical
Structure Type MOL
InChI Key LEPYGHSZGURSOB-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

496.7
MW (Da)
5.45
ALogP
4
HBA
2
HBD
35.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34F2N2OS
MW 496.67
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.72

Activity Summary

Ki 7 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.5 7.5 31.4 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.89 6.89 129.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.51 6.51 309.0 1
Unchecked
CHEMBL612545
 Ki 6.23 6.23 585.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.16 6.16 691.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.66 5.66 2200.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.4 5.4 4020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 31.4 nM 7.5 Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes i... 32947229
Sodium-dependent serotonin transporter Ki = 129.0 nM 6.89 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... 32947229
Sigma non-opioid intracellular receptor 1 Ki = 309.0 nM 6.51 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain co... 32947229
Unchecked Ki = 585.0 nM 6.23 Displacement of [3H]-Nisoxetine from NET in Sprague-Dawley rat frontal cortex me... 32947229
D(3) dopamine receptor Ki = 691.0 nM 6.16 Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in HEK29... 32947229
D(4) dopamine receptor Ki = 2200.0 nM 5.66 Displacement of [3H]-N-methylspiperone from human D4.4 receptor expressed in HEK... 32947229
D(2) dopamine receptor Ki = 4020.0 nM 5.4 Displacement of [3H]-N-methylspiperone from human D2L receptor expressed in HEK2... 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