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Compound Detail

CHEMBL4746695

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Fc1ccc(CCCCN2C3CCC2CN(c2ccc(Cl)cn2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746695
Phase Preclinical
Structure Type MOL
InChI Key ZMDOIQGPLNKPIO-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

373.9
MW (Da)
4.55
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.69
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 C21H25ClFN3
MW 373.90
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.61

Activity Summary

Ki 6 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.36 7.36 44.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.03 7.03 94.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.03 7.03 94.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.8 6.8 158.4 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.47 6.47 339.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.08 6.08 840.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 44.0 nM 7.36 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
5-hydroxytryptamine receptor 1A Ki = 94.2 nM 7.03 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 2A Ki = 94.0 nM 7.03 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
Sodium-dependent serotonin transporter Ki = 158.4 nM 6.8 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
5-hydroxytryptamine receptor 7 Ki = 339.4 nM 6.47 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
D(3) dopamine receptor Ki = 840.3 nM 6.08 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898

Literature References

PubMed DOI Target Context # Activities
33338898 10.1016/j.bmc.2020.115943 D(3) dopamine receptor 1
33338898 10.1016/j.bmc.2020.115943 D(4) dopamine receptor 1
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 1A 1
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2A 1
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 7 1
33338898 10.1016/j.bmc.2020.115943 Sodium-dependent serotonin transporter 1
33338898 10.1016/j.bmc.2020.115943 D(2) dopamine receptor 1
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine