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Compound Detail

CHEMBL2414357

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Clc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2414357
Phase Preclinical
Structure Type MOL
InChI Key UMGYDBQRRRBPHS-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

394.9
MW (Da)
4.67
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN4
MW 394.95
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.98

Activity Summary

Ki 7 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.05 7.05 90.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.6 6.6 250.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 6.24 6.24 570.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.21 6.21 610.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.19 6.19 650.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.1 6.1 800.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 90.0 nM 7.05 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat brain hippocampal memb... 23792350
D(2) dopamine receptor Ki = 250.0 nM 6.6 Displacement of [3H]-YM-09151-2 from D2 receptor in rat brain striatal membranes... 23792350
Alpha-1B adrenergic receptor Ki = 570.0 nM 6.24 Displacement of [3H]-prozosin from alpha1B adrenoreceptor in rat liver membranes... 23792350
Adrenergic receptor alpha-2 Ki = 610.0 nM 6.21 Displacement of [3H]-RX821002 from alpha2 adrenoreceptor in rat brain cortical m... 23792350
5-hydroxytryptamine receptor 2A Ki = 650.0 nM 6.19 Displacement of [3H]-ketanserin from 5HT2A receptor in rat brain cortical membra... 23792350
D(4) dopamine receptor Ki = 800.0 nM 6.1 Displacement of [3H]-YM-09151-2 from human D4 receptor after 120 mins by liquid ... 23792350
5-hydroxytryptamine receptor 2C Ki = 5900.0 nM 5.23 Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liqu... 23792350

Literature References

PubMed DOI Target Context # Activities
23792350 10.1016/j.ejmech.2013.05.027 Mus musculus 4
23792350 10.1016/j.ejmech.2013.05.027 5-hydroxytryptamine receptor 2A 3
23792350 10.1016/j.ejmech.2013.05.027 5-hydroxytryptamine receptor 1A 2
23792350 10.1016/j.ejmech.2013.05.027 Beta-2 adrenergic receptor 2
23792350 10.1016/j.ejmech.2013.05.027 Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 1
23792350 10.1016/j.ejmech.2013.05.027 Muscarinic acetylcholine receptor 1
23792350 10.1016/j.ejmech.2013.05.027 Alpha-1B adrenergic receptor 1
23792350 10.1016/j.ejmech.2013.05.027 Adrenergic receptor alpha-2 1
23792350 10.1016/j.ejmech.2013.05.027 5-hydroxytryptamine receptor 2C 1
23792350 10.1016/j.ejmech.2013.05.027 D(4) dopamine receptor 1
23792350 10.1016/j.ejmech.2013.05.027 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine