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Compound Detail

CHEMBL1946126

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Fc1ccc(OCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946126
Phase Preclinical
Structure Type MOL
InChI Key NLEQSFUEJXECJY-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

362.9
MW (Da)
4.46
ALogP
3
HBA
0
HBD
15.7
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 C20H24ClFN2O
MW 362.88
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.98

Activity Summary

Ki 10 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.54 8.54 2.9 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.23 8.23 5.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.14 7.14 73.0 1
D(4) dopamine receptor
CHEMBL3361
 Ki 6.96 6.96 110.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.76 6.76 172.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.68 6.68 208.8 1
Histamine H1 receptor
CHEMBL231
 Ki 6.29 6.29 509.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.25 6.25 566.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 2.9 nM 8.54 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 2.884 nM 8.54 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma intracellular receptor 2 Ki = 5.888 nM 8.23 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma intracellular receptor 2 Ki = 5.9 nM 8.23 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
5-hydroxytryptamine receptor 1A Ki = 73.0 nM 7.14 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after ... 22336245
D(4) dopamine receptor Ki = 110.0 nM 6.96 Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor 22336245
D(2) dopamine receptor Ki = 172.0 nM 6.76 Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in hu... 22336245
D(3) dopamine receptor Ki = 208.8 nM 6.68 Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in hu... 22336245
Histamine H1 receptor Ki = 509.0 nM 6.29 Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scint... 22336245
5-hydroxytryptamine receptor 2A Ki = 566.6 nM 6.25 Binding affinity at 5-HT2A receptor by radioligand displacement assay 22336245

Literature References

PubMed DOI Target Context # Activities
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
22336245 10.1016/j.bmc.2012.01.022 5-hydroxytryptamine receptor 1A 1
22336245 10.1016/j.bmc.2012.01.022 5-hydroxytryptamine receptor 2A 1
22336245 10.1016/j.bmc.2012.01.022 5-hydroxytryptamine receptor 2C 1
22336245 10.1016/j.bmc.2012.01.022 D(2) dopamine receptor 1
22336245 10.1016/j.bmc.2012.01.022 D(3) dopamine receptor 1
22336245 10.1016/j.bmc.2012.01.022 D(4) dopamine receptor 1
22336245 10.1016/j.bmc.2012.01.022 Histamine H1 receptor 1
30737135 10.1016/j.bmc.2019.01.035 Unchecked 1

Data from ChEMBL 36 via Core Engine