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Compound Detail

CHEMBL4573441

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O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573441
Phase Preclinical
Structure Type MOL
InChI Key MXKZBMGRCYCKSV-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

361.9
MW (Da)
3.66
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.74
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 C19H21ClFN3O
MW 361.85
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.16

Activity Summary

Ki 18 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.29 8.29 5.1 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.08 8.075 8.4 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.61 7.605 24.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.47 7.47 33.9 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.34 7.34 45.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.07 7.065 86.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.68 6.68 207.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.54 6.54 287.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.81 5.81 1540.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 5.129 nM 8.29 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 5.1 nM 8.29 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
Sigma intracellular receptor 2 Ki = 8.4 nM 8.08 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma intracellular receptor 2 Ki = 8.511 nM 8.07 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 24.55 nM 7.61 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 25.0 nM 7.6 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
5-hydroxytryptamine receptor 1A Ki = 34.0 nM 7.47 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 33.88 nM 7.47 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 2A Ki = 45.71 nM 7.34 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 46.0 nM 7.34 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
D(3) dopamine receptor Ki = 86.0 nM 7.07 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 87.1 nM 7.06 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
5-hydroxytryptamine receptor 7 Ki = 207.0 nM 6.68 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 7 Ki = 208.93 nM 6.68 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
D(2) dopamine receptor Ki = 287.0 nM 6.54 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 288.4 nM 6.54 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
5-hydroxytryptamine receptor 2C Ki = 1540.0 nM 5.81 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898
5-hydroxytryptamine receptor 2C Ki = 1548.82 nM 5.81 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 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