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

CHEMBL1940412

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(OCCCN2CCN(c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940412
Phase Preclinical
Structure Type MOL
InChI Key GUOQPFNLBAXWIZ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.42
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.76
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 C19H23FN2O
MW 314.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.72

Activity Summary

Ki 8 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.29 8.29 5.1 1
D(4) dopamine receptor
CHEMBL3361
 Ki 8.13 8.13 7.4 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.62 7.62 24.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.43 7.43 37.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.38 7.38 41.5 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.24 7.24 57.6 1
Histamine H1 receptor
CHEMBL231
 Ki 7.2 7.2 62.9 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.68 6.68 207.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 5.12 nM 8.29 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
D(4) dopamine receptor Ki = 7.4 nM 8.13 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22245230
5-hydroxytryptamine receptor 1A Ki = 24.0 nM 7.62 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22245230
D(2) dopamine receptor Ki = 37.0 nM 7.43 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22245230
Sigma non-opioid intracellular receptor 1 Ki = 41.5 nM 7.38 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
5-hydroxytryptamine receptor 2A Ki = 57.6 nM 7.24 Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintilla... 22245230
Histamine H1 receptor Ki = 62.9 nM 7.2 Displacement of [3H]pyrilamine from human H1 receptor by liquid scintillation co... 22245230
D(3) dopamine receptor Ki = 207.0 nM 6.68 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 22245230

Literature References

PubMed DOI Target Context # Activities
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
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 7 1
22245230 10.1016/j.bmc.2011.12.019 Histamine H1 receptor 1
22245230 10.1016/j.bmc.2011.12.019 Alpha-2C adrenergic 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