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Compound Detail

CHEMBL160817

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O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160817
Phase Preclinical
Structure Type MOL
InChI Key BWXABDUNWUIBLQ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.10
ALogP
6
HBA
1
HBD
69.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O3
MW 393.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.76

Activity Summary

Ki 9 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.53 8.53 2.9 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.1 8.1 8.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.21 7.21 61.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.02 7.02 96.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.74 6.74 182.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.72 6.72 189.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.61 6.61 246.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.5 6.5 318.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 6.44 6.44 361.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 2.93 nM 8.53 Binding affinity to the rat 5-hydroxytryptamine 7 receptor 12570387
5-hydroxytryptamine receptor 2A Ki = 7.97 nM 8.1 Binding affinity of compound was tested for 5-hydroxytryptamine 2A receptor 12570387
Sigma non-opioid intracellular receptor 1 Ki = 61.0 nM 7.21 Binding affinity of compound was tested for Sigma receptor type 1 12570387
Adrenergic receptor alpha-1 Ki = 96.0 nM 7.02 Binding affinity of compound was tested for Alpha-1 adrenergic receptor 12570387
Sigma non-opioid intracellular receptor 1 Ki = 182.0 nM 6.74 Binding affinity of compound was tested for Sigma receptor type 2 12570387
5-hydroxytryptamine receptor 1A Ki = 189.0 nM 6.72 Binding affinity to the rat 5-hydroxytryptamine 1A receptor 12570387
D(2) dopamine receptor Ki = 246.0 nM 6.61 Binding affinity of compound was tested for Dopamine receptor D2L 12570387
D(4) dopamine receptor Ki = 318.0 nM 6.5 Binding affinity of compound was tested for Dopamine receptor D4 12570387
D(3) dopamine receptor Ki = 361.0 nM 6.44 Binding affinity of compound was tested for Dopamine receptor D3 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