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Compound Detail

CHEMBL4574793

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O=C(CCCN1CCCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4574793
Phase Preclinical
Structure Type MOL
InChI Key KVGNSDMVYWRLTG-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

375.9
MW (Da)
4.05
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.71
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 C20H23ClFN3O
MW 375.88
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.25

Activity Summary

Ki 20 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.1 8.1 7.9 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.05 8.05 8.9 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.58 7.58 26.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.52 7.52 30.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.43 7.43 37.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.43 7.43 37.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.39 7.39 40.7 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.67 6.67 213.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.59 6.59 257.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.41 6.41 389.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 7.943 nM 8.1 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma intracellular receptor 2 Ki = 8.0 nM 8.1 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
5-hydroxytryptamine receptor 2A Ki = 8.9 nM 8.05 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 8.913 nM 8.05 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
D(3) dopamine receptor Ki = 26.0 nM 7.58 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 26.3 nM 7.58 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
Sigma non-opioid intracellular receptor 1 Ki = 30.0 nM 7.52 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 30.2 nM 7.52 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sodium-dependent serotonin transporter Ki = 37.0 nM 7.43 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
Sodium-dependent serotonin transporter Ki = 37.15 nM 7.43 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
D(4) dopamine receptor Ki = 37.15 nM 7.43 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 37.0 nM 7.43 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 41.0 nM 7.39 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 40.74 nM 7.39 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
5-hydroxytryptamine receptor 7 Ki = 214.0 nM 6.67 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 7 Ki = 213.8 nM 6.67 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 1A Ki = 259.0 nM 6.59 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 257.04 nM 6.59 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 2C Ki = 392.0 nM 6.41 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898
5-hydroxytryptamine receptor 2C Ki = 389.05 nM 6.41 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 intracellular receptor 2 2
30737135 10.1016/j.bmc.2019.01.035 Sigma non-opioid intracellular receptor 1 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
33338898 10.1016/j.bmc.2020.115943 Sodium-dependent serotonin transporter 2
30737135 10.1016/j.bmc.2019.01.035 Unchecked 1

Data from ChEMBL 36 via Core Engine