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

CHEMBL3289383

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
[O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289383
Phase Preclinical
Structure Type MOL
InChI Key FIIJQHSUFMYWQS-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

380.9
MW (Da)
3.80
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClFN2OS
MW 380.92
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.42

Activity Summary

Ki 10 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 7.89 7.89 12.9 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.22 6.21 600.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.2 6.2 631.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.94 5.94 1148.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.87 5.87 1340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 13.0 nM 7.89 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(4) dopamine receptor Ki = 12.88 nM 7.89 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
Sigma intracellular receptor 2 Ki = 600.0 nM 6.22 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
D(2) dopamine receptor Ki = 635.0 nM 6.2 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 630.96 nM 6.2 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
Sigma intracellular receptor 2 Ki = 630.96 nM 6.2 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 1148.0 nM 5.94 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 1148.15 nM 5.94 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
D(3) dopamine receptor Ki = 1340.0 nM 5.87 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 1348.96 nM 5.87 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940

Literature References

PubMed DOI Target Context # Activities
24800940 10.1016/j.bmc.2014.04.026 D(2) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(3) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(4) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 Unchecked 2
30737135 10.1016/j.bmc.2019.01.035 Sigma non-opioid intracellular receptor 1 2
30737135 10.1016/j.bmc.2019.01.035 Sigma intracellular receptor 2 2
24800940 10.1016/j.bmc.2014.04.026 D(1A) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(1B) dopamine receptor 1
30737135 10.1016/j.bmc.2019.01.035 Unchecked 1

Data from ChEMBL 36 via Core Engine