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Compound Detail

CHEMBL4753809

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Fc1ccc(CCCCN2CCN(c3cccnc3)CC2)cc1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753809
Phase Preclinical
Structure Type MOL
InChI Key RADSTKUIYGICJB-UHFFFAOYSA-N
Parent Compound CHEMBL4802865
Active Moiety CHEMBL4802865
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.37
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.76
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 C21H26FN3O4
MW 403.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.66

Activity Summary

Ki 10 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.8 7.79 16.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.76 7.755 17.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.27 7.27 53.7 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.63 6.6 234.4 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.5 6.485 316.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 16.6 nM 7.78 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
5-hydroxytryptamine receptor 1A Ki = 17.38 nM 7.76 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 18.0 nM 7.75 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
D(3) dopamine receptor Ki = 54.0 nM 7.27 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 53.7 nM 7.27 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
5-hydroxytryptamine receptor 7 Ki = 234.42 nM 6.63 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 7 Ki = 267.0 nM 6.57 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 2A Ki = 316.23 nM 6.5 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 338.0 nM 6.47 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898

Literature References

PubMed DOI Target Context # Activities
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 7 2
33338898 10.1016/j.bmc.2020.115943 Mus musculus 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
33338898 10.1016/j.bmc.2020.115943 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine