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Compound Detail

CHEMBL4520796

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Cc1ccc(C(C)C)c(OCc2nc(N)nc(N3CCN(C)CC3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520796
Phase Preclinical
Structure Type MOL
InChI Key VBMVDBKXTONKNR-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
2.22
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N6O
MW 356.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.39

Activity Summary

Ki 11 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.96 7.96 11.0 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.37 6.37 430.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.96 5.96 1090.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 4.92 4.92 11950.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 4.9 4.9 12530.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 11.0 nM 7.96 Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incub... 31229876
5-hydroxytryptamine receptor 6 Ki = 11.0 nM 7.96 Displacement of [3H]LSD from 5-HT6R (unknown origin) expressed in HEK293 cells a... 34311086
5-hydroxytryptamine receptor 6 Ki = 11.0 nM 7.96 Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells by radiolig... 35981459
5-hydroxytryptamine receptor 2A Ki = 430.0 nM 6.37 Displacement of [3H]-Ketanserin from human 5-HT2A expressed in CHO-K1 cells incu... 31229876
5-hydroxytryptamine receptor 2A Ki = 430.0 nM 6.37 Displacement of [3H]-Raclopride from human 5-HT2AR expressed in HEK293 cells by ... 35981459
D(2) dopamine receptor Ki = 1094.0 nM 5.96 Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK29... 31229876
D(2) dopamine receptor Ki = 1090.0 nM 5.96 Displacement of [3H]-Raclopride from human dopamine D2 receptor expressed in HEK... 35981459
5-hydroxytryptamine receptor 7 Ki = 11950.0 nM 4.92 Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells asse... 31229876
5-hydroxytryptamine receptor 7 Ki = 11950.0 nM 4.92 Displacement of [3H]-5Carboxyamidotryptamine from human 5-HT7R expressed in HEK2... 35981459
5-hydroxytryptamine receptor 1A Ki = 12530.0 nM 4.9 Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells... 31229876
5-hydroxytryptamine receptor 1A Ki = 12530.0 nM 4.9 Displacement of [3H]-Raclopride from human 5-HT1AR expressed in HEK293 cells by ... 35981459

Literature References

PubMed DOI Target Context # Activities
31229876 10.1016/j.ejmech.2019.06.022 Rattus norvegicus 6
31229876 10.1016/j.ejmech.2019.06.022 ADMET 4
31229876 10.1016/j.ejmech.2019.06.022 5-hydroxytryptamine receptor 6 3
31229876 10.1016/j.ejmech.2019.06.022 SH-SY5Y 2
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 6 2
31229876 10.1016/j.ejmech.2019.06.022 D(2) dopamine receptor 1
31229876 10.1016/j.ejmech.2019.06.022 5-hydroxytryptamine receptor 1A 1
31229876 10.1016/j.ejmech.2019.06.022 5-hydroxytryptamine receptor 2A 1
31229876 10.1016/j.ejmech.2019.06.022 5-hydroxytryptamine receptor 7 1
31229876 10.1016/j.ejmech.2019.06.022 Unchecked 1
34311086 10.1016/j.bmcl.2021.128275 5-hydroxytryptamine receptor 6 1
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 1A 1
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 2A 1
35981459 10.1016/j.ejmech.2022.114645 5-hydroxytryptamine receptor 7 1
35981459 10.1016/j.ejmech.2022.114645 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine