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Compound Detail

CHEMBL4845741

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Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845741
Phase Preclinical
Structure Type MOL
InChI Key PGTMRNBGCGSJFJ-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
2.81
ALogP
4
HBA
1
HBD
45.4
PSA (Ų)
0.66
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 C19H26N4
MW 310.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.54

Activity Summary

Ki 12 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.89 7.88 13.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.65 6.605 222.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.41 6.41 389.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.2 6.2 626.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.17 6.17 674.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.73 5.73 1862.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 13.0 nM 7.89 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 13.49 nM 7.87 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 7 Ki = 222.0 nM 6.65 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 275.42 nM 6.56 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
D(3) dopamine receptor Ki = 391.0 nM 6.41 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 389.05 nM 6.41 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2A Ki = 626.0 nM 6.2 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 630.96 nM 6.2 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
D(2) dopamine receptor Ki = 674.0 nM 6.17 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 676.08 nM 6.17 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 1872.0 nM 5.73 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 1862.09 nM 5.73 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 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