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Compound Detail

CHEMBL159022

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COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159022
Phase Preclinical
Structure Type MOL
InChI Key VRSNKCQWIMHWFX-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.40
ALogP
6
HBA
0
HBD
58.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O3
MW 407.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

Ki 9 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.39 9.39 0.4 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 9.05 9.05 0.9 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.4 8.4 3.9 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.04 8.04 9.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 7.26 7.26 54.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.11 7.11 78.1 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.83 6.83 147.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.76 6.76 175.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.37 5.37 4295.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.41 nM 9.39 Binding affinity of compound was tested for Alpha-1 adrenergic receptor 12570387
5-hydroxytryptamine receptor 7 Ki = 0.9 nM 9.05 Binding affinity to the rat 5-hydroxytryptamine 7 receptor 12570387
D(4) dopamine receptor Ki = 3.94 nM 8.4 Binding affinity of compound was tested for Dopamine receptor D4 12570387
5-hydroxytryptamine receptor 2A Ki = 9.03 nM 8.04 Binding affinity of compound was tested for 5-hydroxytryptamine 2A receptor 12570387
D(3) dopamine receptor Ki = 54.9 nM 7.26 Binding affinity of compound was tested for Dopamine receptor D3 12570387
D(2) dopamine receptor Ki = 78.1 nM 7.11 Binding affinity of compound was tested for Dopamine receptor D2L 12570387
Sigma non-opioid intracellular receptor 1 Ki = 147.0 nM 6.83 Binding affinity of compound was tested for Sigma receptor type 2 12570387
5-hydroxytryptamine receptor 1A Ki = 175.0 nM 6.76 Binding affinity to the rat 5-hydroxytryptamine 1A receptor 12570387
Sigma non-opioid intracellular receptor 1 Ki = 4295.0 nM 5.37 Binding affinity of compound was tested for Sigma receptor type 1 12570387

Literature References

PubMed DOI Target Context # Activities
12570387 10.1021/jm020994z 5-hydroxytryptamine receptor 7 3
12570387 10.1021/jm020994z Sigma non-opioid intracellular receptor 1 2
12570387 10.1021/jm020994z 5-hydroxytryptamine receptor 1A 1
12570387 10.1021/jm020994z 5-hydroxytryptamine receptor 2A 1
12570387 10.1021/jm020994z D(2) dopamine receptor 1
12570387 10.1021/jm020994z D(3) dopamine receptor 1
12570387 10.1021/jm020994z D(4) dopamine receptor 1
12570387 10.1021/jm020994z Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine