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Compound Detail

CHEMBL4859722

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O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4859722
Phase Preclinical
Structure Type MOL
InChI Key YLEPKPGFWMXHHA-UHFFFAOYSA-N
Parent Compound CHEMBL5028215
Active Moiety CHEMBL5028215
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
2.95
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.78
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 C24H30N4O6
MW 470.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.86

Activity Summary

Ki 14 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.61 6.61 245.5 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.39 6.39 407.4 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.02 6.02 955.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.95 5.95 1122.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.68 5.68 2089.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.55 5.55 2798.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.18 5.18 6606.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 248.0 nM 6.61 Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by l... 33582388
Sodium-dependent serotonin transporter Ki = 245.47 nM 6.61 Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by l... 33582388
5-hydroxytryptamine receptor 1A Ki = 411.0 nM 6.39 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 407.38 nM 6.39 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 7 Ki = 957.0 nM 6.02 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 954.99 nM 6.02 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 2A Ki = 1132.0 nM 5.95 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 1122.02 nM 5.95 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
D(3) dopamine receptor Ki = 2098.0 nM 5.68 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 2089.3 nM 5.68 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 2798.0 nM 5.55 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 2818.38 nM 5.55 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2C Ki = 6662.0 nM 5.18 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 6606.93 nM 5.18 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388

Literature References

PubMed DOI Target Context # Activities
33582388 10.1016/j.ejmech.2021.113243 D(2) dopamine receptor 2
33582388 10.1016/j.ejmech.2021.113243 D(3) dopamine receptor 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 1A 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 2A 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 2C 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 7 2
33582388 10.1016/j.ejmech.2021.113243 Sodium-dependent serotonin transporter 2
33582388 10.1016/j.ejmech.2021.113243 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine