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Compound Detail

CHEMBL2414355

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Clc1ccc(-n2cc(COCCCN3CCN(c4ccccc4)CC3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2414355
Phase Preclinical
Structure Type MOL
InChI Key STBLFBLDGSWOEM-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
4.25
ALogP
5
HBA
0
HBD
33.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN4O
MW 410.95
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.09

Activity Summary

Ki 7 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.51 6.51 310.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 6.4 6.4 400.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.19 6.19 650.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.1 6.1 790.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.82 5.82 1500.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.55 5.55 2800.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 310.0 nM 6.51 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat brain hippocampal memb... 23792350
Alpha-1B adrenergic receptor Ki = 400.0 nM 6.4 Displacement of [3H]-prozosin from alpha1B adrenoreceptor in rat liver membranes... 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(2) dopamine receptor Ki = 790.0 nM 6.1 Displacement of [3H]-YM-09151-2 from D2 receptor in rat brain striatal membranes... 23792350
D(4) dopamine receptor Ki = 1500.0 nM 5.82 Displacement of [3H]-YM-09151-2 from human D4 receptor after 120 mins by liquid ... 23792350
Adrenergic receptor alpha-2 Ki = 2800.0 nM 5.55 Displacement of [3H]-RX821002 from alpha2 adrenoreceptor in rat brain cortical m... 23792350
5-hydroxytryptamine receptor 2C Ki = 2800.0 nM 5.55 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 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 5-hydroxytryptamine receptor 2A 1
23792350 10.1016/j.ejmech.2013.05.027 5-hydroxytryptamine receptor 1A 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