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Compound Detail

CHEMBL2333732

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Oc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333732
Phase Preclinical
Structure Type MOL
InChI Key HBGSAORKQHKGPY-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

368.9
MW (Da)
3.55
ALogP
5
HBA
1
HBD
44.5
PSA (Ų)
0.76
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 C20H21ClN4O
MW 368.87
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.82

Activity Summary

Ki 7 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.47 7.47 34.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.28 6.28 530.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 5.94 5.94 1150.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.23 5.23 5870.0 1
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 5.19 5.19 6450.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.08 5.08 8220.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 34.0 nM 7.47 Displacement of [3H]-YM-09151-2 from human D4 dopamine receptor after 120 mins b... 23353740
D(2) dopamine receptor Ki = 530.0 nM 6.28 Displacement of [3H]-YM-09151-2 from D2 dopamine receptor in Wistar rat brain st... 23353740
Alpha-1B adrenergic receptor Ki = 1150.0 nM 5.94 Displacement of [3H]-prazosin from alpha1B adrenergic receptor in Wistar rat liv... 23353740
5-hydroxytryptamine receptor 1A Ki = 5870.0 nM 5.23 Displacement of [3H]-OH-8-DPAT from 5HT1A receptor in Wistar rat hippocampal mem... 23353740
Alpha-2A adrenergic receptor Ki = 6450.0 nM 5.19 Displacement of [3H]-RX821002 from alpha2A adrenergic receptor in Wistar rat cor... 23353740
5-hydroxytryptamine receptor 2A Ki = 8220.0 nM 5.08 Displacement of [3H]-ketanserin from 5HT2A receptor in Wistar rat cortical membr... 23353740
5-hydroxytryptamine receptor 2C Ki = 12300.0 nM 4.91 Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liqu... 23353740

Literature References

PubMed DOI Target Context # Activities
23353740 10.1016/j.ejmech.2012.08.011 Muscarinic acetylcholine receptor 1
23353740 10.1016/j.ejmech.2012.08.011 Alpha-1B adrenergic receptor 1
23353740 10.1016/j.ejmech.2012.08.011 Alpha-2A adrenergic receptor 1
23353740 10.1016/j.ejmech.2012.08.011 5-hydroxytryptamine receptor 2C 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 2A 1
23353740 10.1016/j.ejmech.2012.08.011 D(4) dopamine receptor 1
23353740 10.1016/j.ejmech.2012.08.011 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine