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Compound Detail

CHEMBL63576

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CN1CCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63576
Phase Preclinical
Structure Type MOL
InChI Key QTPHXTPUQBAPOK-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
3.12
ALogP
5
HBA
1
HBD
43.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClN5
MW 327.82
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.88

Activity Summary

Ki 8 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.21 8.21 6.2 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.62 7.62 24.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.46 7.46 35.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 7.19 7.19 65.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.1 7.1 79.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.93 6.93 118.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.67 5.67 2140.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.65 5.65 2235.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor Ki = 6.2 nM 8.21 In vitro binding affinity against rat 5-hydroxytryptamine 2 receptor. 8101877
D(4) dopamine receptor Ki = 24.0 nM 7.62 In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 ... 12408724
5-hydroxytryptamine receptor 2A Ki = 35.0 nM 7.46 In vitro binding affinity at serotonin 5-hydroxytryptamine 2A receptor in rat co... 12408724
Muscarinic acetylcholine receptor Ki = 65.0 nM 7.19 In vitro binding affinity against Muscarinic acetylcholine receptors in rat brai... 8101877
Adrenergic receptor alpha-1 Ki = 79.0 nM 7.1 In vitro binding affinity at Alpha-1 adrenergic receptor in rat cortical tissues 12408724
D(2) dopamine receptor Ki = 118.0 nM 6.93 In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue. 8101877
D(1A) dopamine receptor Ki = 2140.0 nM 5.67 In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue 8101877
D(2) dopamine receptor Ki = 2235.0 nM 5.65 In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9... 12408724

Literature References

PubMed DOI Target Context # Activities
12408724 10.1021/jm0104825 D(4) dopamine receptor 1
12408724 10.1021/jm0104825 D(2) dopamine receptor 1
12408724 10.1021/jm0104825 5-hydroxytryptamine receptor 2A 1
12408724 10.1021/jm0104825 Adrenergic receptor alpha-1 1
12408724 10.1021/jm0104825 Unchecked 1
12408724 10.1021/jm0104825 Dopamine receptors; D2 & D4 1
8101877 10.1021/jm00067a009 D(2) dopamine receptor 1
8101877 10.1021/jm00067a009 D(1A) dopamine receptor 1
8101877 10.1021/jm00067a009 Serotonin 2 (5-HT2) receptor 1
8101877 10.1021/jm00067a009 Muscarinic acetylcholine receptor 1
8101877 10.1021/jm00067a009 Rattus norvegicus 1
8101877 10.1021/jm00067a009 Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 1
8101877 10.1021/jm00067a009 Unchecked 1
8101877 10.1021/jm00067a009 Dopamine receptors; D1 & D2 1

Data from ChEMBL 36 via Core Engine