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Compound Detail

CHEMBL4462108

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Fc1ccc(CCCCN2CCN(c3ccc(Cl)cn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462108
Phase Preclinical
Structure Type MOL
InChI Key HHVQGHMBHYXHGF-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

347.9
MW (Da)
4.02
ALogP
3
HBA
0
HBD
19.4
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 C19H23ClFN3
MW 347.87
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.10

Activity Summary

Ki 18 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.32 8.32 4.8 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.04 8.04 9.1 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.37 7.37 42.7 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.13 7.125 74.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.08 7.08 83.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.02 7.02 95.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.8 6.8 158.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.71 6.71 193.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.99 5.99 1023.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 4.786 nM 8.32 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 4.8 nM 8.32 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
5-hydroxytryptamine receptor 2A Ki = 9.2 nM 8.04 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 9.12 nM 8.04 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
Sigma intracellular receptor 2 Ki = 42.66 nM 7.37 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma intracellular receptor 2 Ki = 43.0 nM 7.37 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
5-hydroxytryptamine receptor 1A Ki = 74.13 nM 7.13 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 75.0 nM 7.12 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
D(3) dopamine receptor Ki = 83.18 nM 7.08 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 83.0 nM 7.08 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
Sigma non-opioid intracellular receptor 1 Ki = 95.0 nM 7.02 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 95.5 nM 7.02 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
5-hydroxytryptamine receptor 7 Ki = 159.0 nM 6.8 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 7 Ki = 158.49 nM 6.8 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
D(2) dopamine receptor Ki = 193.0 nM 6.71 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 194.98 nM 6.71 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
5-hydroxytryptamine receptor 2C Ki = 1024.0 nM 5.99 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898
5-hydroxytryptamine receptor 2C Ki = 1023.29 nM 5.99 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