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Compound Detail

CHEMBL70377

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CN1CCN(C2=Nc3cc(O)ccc3Nc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70377
Phase Preclinical
Structure Type MOL
InChI Key JLYQCLIQUFEFFL-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
2.77
ALogP
5
HBA
2
HBD
51.1
PSA (Ų)
0.73
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 C18H20N4O
MW 308.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.20

Activity Summary

IC50 12 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 7.57 7.57 27.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 6.51 6.51 310.0 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 IC50 6.36 6.36 440.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 5.92 5.92 1200.0 2
D(2) dopamine receptor
CHEMBL339
 IC50 5.19 5.19 6400.0 2
D(1A) dopamine receptor
CHEMBL265
 IC50 5.01 5.01 9800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 27.0 nM 7.57 Inhibition of binding of 1.0 nM [3H]pirenzepine to cloned human Muscarinic acety... 10377229
Muscarinic acetylcholine receptor M1 IC50 = 27.0 nM 7.57 Inhibitory binding of [3H]pirenzepine to human Muscarinic acetylcholine receptor... 9406603
5-hydroxytryptamine receptor 2A IC50 = 310.0 nM 6.51 Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex... 10377229
5-hydroxytryptamine receptor 2A IC50 = 310.0 nM 6.51 Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat... 9406603
5-hydroxytryptamine receptor 2C IC50 = 440.0 nM 6.36 Binding affinity towards 5-HT2C receptor from rat using [3H]mesulergine as radio... 10377229
5-hydroxytryptamine receptor 2C IC50 = 440.0 nM 6.36 Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat ... 9406603
Adrenergic receptor alpha-1 IC50 = 1200.0 nM 5.92 Binding affinity towards alpha-1 adrenergic receptor from rat brain membranes us... 10377229
Adrenergic receptor alpha-1 IC50 = 1200.0 nM 5.92 Inhibition of [3H]prazosin binding to Alpha-1 adrenergic receptor in rat brain m... 9406603
D(2) dopamine receptor IC50 = 6400.0 nM 5.19 Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]s... 10377229
D(2) dopamine receptor IC50 = 6400.0 nM 5.19 Inhibitory binding of [3H]spiperone to Dopamine receptor D2 in membranes from ra... 9406603
D(1A) dopamine receptor IC50 = 9800.0 nM 5.01 Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23... 10377229
D(1A) dopamine receptor IC50 = 9800.0 nM 5.01 Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from ra... 9406603

Literature References

PubMed DOI Target Context # Activities
10377229 10.1021/jm991005d D(2) dopamine receptor 2
10377229 10.1021/jm991005d No relevant target 1
10377229 10.1021/jm991005d D(1A) dopamine receptor 1
10377229 10.1021/jm991005d D(3) dopamine receptor 1
10377229 10.1021/jm991005d D(4) dopamine receptor 1
10377229 10.1021/jm991005d 5-hydroxytryptamine receptor 2A 1
10377229 10.1021/jm991005d 5-hydroxytryptamine receptor 2C 1
10377229 10.1021/jm991005d Histamine H1 receptor 1
10377229 10.1021/jm991005d Adrenergic receptor alpha-1 1
10377229 10.1021/jm991005d Muscarinic acetylcholine receptor M1 1
9406603 10.1021/jm9704457 D(1A) dopamine receptor 1
9406603 10.1021/jm9704457 D(2) dopamine receptor 1
9406603 10.1021/jm9704457 5-hydroxytryptamine receptor 2A 1
9406603 10.1021/jm9704457 5-hydroxytryptamine receptor 2C 1
9406603 10.1021/jm9704457 Adrenergic receptor alpha-1 1
9406603 10.1021/jm9704457 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine