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Compound Detail

CHEMBL4533305

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O=C(CCCN1CCCN(c2ccccn2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533305
Phase Preclinical
Structure Type MOL
InChI Key YZWJNFUQGOYUQT-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.40
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24FN3O
MW 341.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.09

Activity Summary

Ki 18 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.92 8.915 1.2 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.5 7.495 32.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.2 6.77 63.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.74 6.72 181.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.6 6.595 251.2 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.47 6.47 337.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.25 6.03 569.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.72 5.715 1905.5 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.46 5.46 3447.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.2 nM 8.92 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 1.23 nM 8.91 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
Sigma intracellular receptor 2 Ki = 32.0 nM 7.5 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma intracellular receptor 2 Ki = 32.36 nM 7.49 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 63.0 nM 7.2 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
D(2) dopamine receptor Ki = 181.0 nM 6.74 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 199.53 nM 6.7 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 251.19 nM 6.6 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 257.0 nM 6.59 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
5-hydroxytryptamine receptor 2C Ki = 337.0 nM 6.47 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898
5-hydroxytryptamine receptor 2C Ki = 338.84 nM 6.47 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898
Sigma non-opioid intracellular receptor 1 Ki = 457.09 nM 6.34 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
5-hydroxytryptamine receptor 7 Ki = 569.0 nM 6.25 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 7 Ki = 1548.82 nM 5.81 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 1A Ki = 1905.46 nM 5.72 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 1964.0 nM 5.71 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
D(3) dopamine receptor Ki = 3447.0 nM 5.46 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 3467.37 nM 5.46 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898

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
33338898 10.1016/j.bmc.2020.115943 D(2) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(3) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(4) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 1A 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2A 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2C 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 7 2
30737135 10.1016/j.bmc.2019.01.035 Unchecked 1
33338898 10.1016/j.bmc.2020.115943 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine