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

CHEMBL1940408

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
Fc1ccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940408
Phase Preclinical
Structure Type MOL
InChI Key ARWONURFSGKTJW-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

346.9
MW (Da)
4.62
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.70
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 C20H24ClFN2
MW 346.88
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.59

Activity Summary

Ki 12 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 8.11 8.11 7.8 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.44 7.44 36.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.29 7.29 51.5 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.09 7.09 81.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.95 6.95 112.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.58 6.58 261.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.55 6.55 284.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.23 6.23 589.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.75 5.75 1758.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 7.8 nM 8.11 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22245230
D(4) dopamine receptor Ki = 7.8 nM 8.11 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
Sigma non-opioid intracellular receptor 1 Ki = 36.0 nM 7.44 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma intracellular receptor 2 Ki = 51.5 nM 7.29 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
5-hydroxytryptamine receptor 2A Ki = 81.0 nM 7.09 Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintilla... 22245230
5-hydroxytryptamine receptor 1A Ki = 112.0 nM 6.95 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22245230
D(3) dopamine receptor Ki = 261.0 nM 6.58 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 22245230
D(3) dopamine receptor Ki = 261.0 nM 6.58 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 284.0 nM 6.55 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22245230
D(2) dopamine receptor Ki = 284.0 nM 6.55 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(1A) dopamine receptor Ki = 589.0 nM 6.23 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(1B) dopamine receptor Ki = 1758.0 nM 5.75 Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay 24800940

Literature References

PubMed DOI Target Context # Activities
24800940 10.1016/j.bmc.2014.04.026 Unchecked 2
22245230 10.1016/j.bmc.2011.12.019 D(2) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 D(3) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 D(4) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 1A 1
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 2A 1
24800940 10.1016/j.bmc.2014.04.026 D(1A) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(2) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(3) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(4) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(1B) dopamine receptor 1
30737135 10.1016/j.bmc.2019.01.035 Sigma non-opioid intracellular receptor 1 1
30737135 10.1016/j.bmc.2019.01.035 Unchecked 1
30737135 10.1016/j.bmc.2019.01.035 Sigma intracellular receptor 2 1

Data from ChEMBL 36 via Core Engine