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Compound Detail

CHEMBL4845947

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O=C1CCc2cc(C(=O)CCCN3CCN(c4ccccn4)CC3)ccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845947
Phase Preclinical
Structure Type MOL
InChI Key NFCAJYXEMNIWPF-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
2.75
ALogP
5
HBA
1
HBD
65.5
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 C22H26N4O2
MW 378.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.60

Activity Summary

Ki 10 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.32 8.32 4.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.33 7.315 47.3 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.42 6.41 382.5 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.39 6.36 407.4 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.51 5.505 3111.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 4.8 nM 8.32 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 4.786 nM 8.32 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 1A Ki = 47.3 nM 7.33 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 50.12 nM 7.3 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
D(3) dopamine receptor Ki = 382.5 nM 6.42 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 398.11 nM 6.4 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 407.38 nM 6.39 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 471.0 nM 6.33 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2A Ki = 3111.0 nM 5.51 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 3162.28 nM 5.5 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 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 D(4) 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 7 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 2C 1
33582388 10.1016/j.ejmech.2021.113243 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine