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Compound Detail

CHEMBL4793296

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O=C(CCCN1CCN(c2cccnc2)CC1)c1ccc(F)cc1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793296
Phase Preclinical
Structure Type MOL
InChI Key NZKLDRWYUXOVJK-UHFFFAOYSA-N
Parent Compound CHEMBL4803797
Active Moiety CHEMBL4803797
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
3.01
ALogP
4
HBA
0
HBD
36.4
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 C21H24FN3O5
MW 417.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.75

Activity Summary

Ki 12 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.53 7.525 29.5 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.01 7.01 97.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.87 6.85 134.9 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.85 6.85 140.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.52 6.52 302.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.93 5.93 1168.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 29.51 nM 7.53 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 30.0 nM 7.52 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
5-hydroxytryptamine receptor 1A Ki = 97.0 nM 7.01 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 97.72 nM 7.01 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 7 Ki = 134.9 nM 6.87 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
D(3) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 141.25 nM 6.85 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
5-hydroxytryptamine receptor 7 Ki = 147.0 nM 6.83 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 2A Ki = 305.0 nM 6.52 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 302.0 nM 6.52 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
D(2) dopamine receptor Ki = 1168.0 nM 5.93 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 1174.9 nM 5.93 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898

Literature References

PubMed DOI Target Context # Activities
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 7 2
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