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Compound Detail

CHEMBL2414354

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Clc1ccc(-n2cc(COCCN3CCN(c4ccccc4)CC3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2414354
Phase Preclinical
Structure Type MOL
InChI Key OATAFOSOEAZGEK-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

396.9
MW (Da)
3.86
ALogP
5
HBA
0
HBD
33.5
PSA (Ų)
0.57
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 C22H25ClN4O
MW 396.92
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.13

Activity Summary

Ki 7 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.96 6.96 110.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 6.07 6.07 850.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.72 5.72 1900.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.68 5.68 2100.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.6 5.6 2490.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 100.0 nM 7.0 Displacement of [3H]-YM-09151-2 from human D4 receptor after 120 mins by liquid ... 23792350
5-hydroxytryptamine receptor 1A Ki = 110.0 nM 6.96 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat brain hippocampal memb... 23792350
Alpha-1B adrenergic receptor Ki = 850.0 nM 6.07 Displacement of [3H]-prozosin from alpha1B adrenoreceptor in rat liver membranes... 23792350
D(2) dopamine receptor Ki = 1900.0 nM 5.72 Displacement of [3H]-YM-09151-2 from D2 receptor in rat brain striatal membranes... 23792350
Adrenergic receptor alpha-2 Ki = 2100.0 nM 5.68 Displacement of [3H]-RX821002 from alpha2 adrenoreceptor in rat brain cortical m... 23792350
5-hydroxytryptamine receptor 2A Ki = 2490.0 nM 5.6 Displacement of [3H]-ketanserin from 5HT2A receptor in rat brain cortical membra... 23792350
5-hydroxytryptamine receptor 2C Ki = 8100.0 nM 5.09 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