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Compound Detail

CHEMBL73538

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CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73538
Phase Preclinical
Structure Type MOL
InChI Key VQHITFFJBFOMBG-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
3.07
ALogP
4
HBA
1
HBD
30.9
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 C18H20N4
MW 292.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.53

Activity Summary

IC50 6 meas. best 7.6
Ki 6 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.6 7.6 25.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.51 7.4433 31.0 3
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.41 7.41 39.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 7.4 7.4 40.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.08 7.08 84.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.7 6.7 200.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.38 6.38 420.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 6.05 6.05 895.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 25.0 nM 7.6 Tested in vitro for its ability to displace 3[H] clozapine from non-muscarinic r... 7108902
Muscarinic acetylcholine receptor IC50 = 31.0 nM 7.51 Tested in vitro for its ability to displace 3[H] clozapine from Muscarinic acety... 7108902
Muscarinic acetylcholine receptor IC50 = 39.0 nM 7.41 Binding activity against muscarinic receptor in rat brain using [3H]QNB as the r... 2571728
Muscarinic acetylcholine receptor IC50 = 39.0 nM 7.41 Binding affinity was determined against Muscarinic acetylcholine receptor using ... 1967652
5-hydroxytryptamine receptor 2A Ki = 39.0 nM 7.41 Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ... 8064797
Serotonin 3 (5-HT3) receptor Ki = 40.0 nM 7.4 Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ... 8064797
5-hydroxytryptamine receptor 2C Ki = 84.0 nM 7.08 Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ... 8064797
D(1A) dopamine receptor Ki = 200.0 nM 6.7 Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H... 8064797
D(4) dopamine receptor Ki = 420.0 nM 6.38 Affinity was evaluated as inhibition constant for dopamine D-4 receptor 8064797
D(1A) dopamine receptor IC50 = 895.0 nM 6.05 Binding activity against dopamine D1 receptor in rat brain, using [3H]SCH-23390 ... 2571728
D(1A) dopamine receptor IC50 = 895.0 nM 6.05 Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain 1967652
D(2) dopamine receptor Ki = 2500.0 nM 5.6 Affinity was evaluated as inhibition constant for dopamine D-2 receptor 8064797

Literature References

PubMed DOI Target Context # Activities
8064797 10.1021/jm00043a008 Unchecked 2
8064797 10.1021/jm00043a008 D(4) dopamine receptor 1
1967652 10.1021/jm00164a053 D(2) dopamine receptor 1
1967652 10.1021/jm00164a053 D(1A) dopamine receptor 1
1967652 10.1021/jm00164a053 Muscarinic acetylcholine receptor 1
8064797 10.1021/jm00043a008 Dopamine receptors; D2 & D4 1
8064797 10.1021/jm00043a008 Serotonin 3 (5-HT3) receptor 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2C 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2A 1
7108902 10.1021/jm00349a018 Muscarinic acetylcholine receptor 1
8064797 10.1021/jm00043a008 D(2) dopamine receptor 1
8064797 10.1021/jm00043a008 D(1A) dopamine receptor 1
2571728 10.1021/jm00130a006 D(2) dopamine receptor 1
2571728 10.1021/jm00130a006 D(1A) dopamine receptor 1
2571728 10.1021/jm00130a006 Muscarinic acetylcholine receptor 1
7108902 10.1021/jm00349a018 Dopamine receptor 1
7108902 10.1021/jm00349a018 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine