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Compound Detail

CHEMBL597601

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Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597601
Phase Preclinical
Structure Type MOL
InChI Key MHJWMIITIMUUKU-UHFFFAOYSA-N
9
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

352.9
MW (Da)
3.85
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN4
MW 352.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.23

Activity Summary

Ki 17 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.05 6.7967 90.0 3
Unchecked
CHEMBL612545
 Ki 6.96 6.96 110.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.77 6.76 170.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.42 6.415 380.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.63 5.32 2320.0 3
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.6 5.6 2500.0 1
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 5.6 5.6 2490.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 5.58 5.55 2600.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.07 5.065 8440.0 2

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 Wistar rat hippocampus hom... 20153652
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]nemonapride from D2-like receptor in Wistar rat striatum hom... 20153652
D(4) dopamine receptor Ki = 170.0 nM 6.77 Displacement of [3H]-YM-09151-2 from human D4 dopamine receptor after 120 mins b... 23353740
D(4) dopamine receptor Ki = 180.0 nM 6.75 Displacement of [3H]-YM-09151-2 from human D4 receptor after 120 mins by liquid ... 23792350
5-hydroxytryptamine receptor 1A Ki = 210.0 nM 6.68 Displacement of [3H]-OH-8-DPAT from 5HT1A receptor in Wistar rat hippocampal mem... 23353740
5-hydroxytryptamine receptor 1A Ki = 220.0 nM 6.66 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat brain hippocampal memb... 23792350
D(2) dopamine receptor Ki = 380.0 nM 6.42 Displacement of [3H]-YM-09151-2 from D2 dopamine receptor in Wistar rat brain st... 23353740
D(2) dopamine receptor Ki = 390.0 nM 6.41 Displacement of [3H]-YM-09151-2 from D2 receptor in rat brain striatal membranes... 23792350
5-hydroxytryptamine receptor 2A Ki = 2320.0 nM 5.63 Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogena... 20153652
Alpha-2A adrenergic receptor Ki = 2490.0 nM 5.6 Displacement of [3H]-RX821002 from alpha2A adrenergic receptor in Wistar rat cor... 23353740
Adrenergic receptor alpha-2 Ki = 2500.0 nM 5.6 Displacement of [3H]-RX821002 from alpha2 adrenoreceptor in rat brain cortical m... 23792350
Alpha-1B adrenergic receptor Ki = 2600.0 nM 5.58 Displacement of [3H]-prozosin from alpha1B adrenoreceptor in rat liver membranes... 23792350
Alpha-1B adrenergic receptor Ki = 3000.0 nM 5.52 Displacement of [3H]-prazosin from alpha1B adrenergic receptor in Wistar rat liv... 23353740
5-hydroxytryptamine receptor 2A Ki = 6820.0 nM 5.17 Displacement of [3H]-ketanserin from 5HT2A receptor in Wistar rat cortical membr... 23353740
5-hydroxytryptamine receptor 2A Ki = 6910.0 nM 5.16 Displacement of [3H]-ketanserin from 5HT2A receptor in rat brain cortical membra... 23792350
5-hydroxytryptamine receptor 2C Ki = 8440.0 nM 5.07 Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liqu... 23353740
5-hydroxytryptamine receptor 2C Ki = 8630.0 nM 5.06 Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liqu... 23792350

Literature References

PubMed DOI Target Context # Activities
20153652 10.1016/j.bmc.2010.01.040 Mus musculus 8
20153652 10.1016/j.bmc.2010.01.040 Unchecked 4
23353740 10.1016/j.ejmech.2012.08.011 Cytochrome P450 1A2 4
23792350 10.1016/j.ejmech.2013.05.027 D(2) dopamine receptor 1
23792350 10.1016/j.ejmech.2013.05.027 5-hydroxytryptamine receptor 2C 1
23792350 10.1016/j.ejmech.2013.05.027 Adrenergic receptor alpha-2 1
23792350 10.1016/j.ejmech.2013.05.027 Alpha-1B adrenergic receptor 1
23792350 10.1016/j.ejmech.2013.05.027 Muscarinic acetylcholine receptor 1
23792350 10.1016/j.ejmech.2013.05.027 Mus musculus 1
23792350 10.1016/j.ejmech.2013.05.027 Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 1
23353740 10.1016/j.ejmech.2012.08.011 Plasma 1
23353740 10.1016/j.ejmech.2012.08.011 D(2) dopamine receptor 1
23353740 10.1016/j.ejmech.2012.08.011 D(4) dopamine receptor 1
23353740 10.1016/j.ejmech.2012.08.011 5-hydroxytryptamine receptor 2A 1
23353740 10.1016/j.ejmech.2012.08.011 5-hydroxytryptamine receptor 1A 1
23353740 10.1016/j.ejmech.2012.08.011 5-hydroxytryptamine receptor 2C 1
23353740 10.1016/j.ejmech.2012.08.011 Alpha-2A adrenergic receptor 1
23353740 10.1016/j.ejmech.2012.08.011 Alpha-1B adrenergic receptor 1
23353740 10.1016/j.ejmech.2012.08.011 Muscarinic acetylcholine receptor 1
20153652 10.1016/j.bmc.2010.01.040 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine