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Compound Detail

CHEMBL26789

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CCCCN1CCN(c2ccccc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26789
Phase Preclinical
Structure Type MOL
InChI Key DCFYVNHQUVKFKK-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

248.4
MW (Da)
2.62
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H24N2O
MW 248.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.38

Activity Summary

Ki 7 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.69 7.69 20.6 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.62 7.62 23.9 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.24 7.065 57.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 5.64 5.64 2280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 20.6 nM 7.69 Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells aft... 22632094
D(2) dopamine receptor Ki = 20.6 nM 7.69 Displacement of [125I]IABN from recombinant human D2 long receptor stably expres... 31021617
D(3) dopamine receptor Ki = 23.9 nM 7.62 Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells afte... 22632094
D(3) dopamine receptor Ki = 23.9 nM 7.62 Displacement of [125I]IABN from recombinant human D3 receptor stably expressed i... 31021617
5-hydroxytryptamine receptor 1A Ki = 57.0 nM 7.24 Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 1A rec... 8064802
5-hydroxytryptamine receptor 1A Ki = 128.82 nM 6.89 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
Serotonin 2 (5-HT2) receptor Ki = 2280.0 nM 5.64 Tested in vitro for receptor binding affinity against 5-hydroxytryptamine 2 rece... 8064802

Literature References

PubMed DOI Target Context # Activities
22632094 10.1021/jm300482h D(3) dopamine receptor 2
8064802 10.1021/jm00043a014 5-hydroxytryptamine receptor 1A 1
8064802 10.1021/jm00043a014 Serotonin 2 (5-HT2) receptor 1
8064802 10.1021/jm00043a014 Unchecked 1
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 1
22632094 10.1021/jm300482h Unchecked 1
22632094 10.1021/jm300482h D(2) dopamine receptor 1
31021617 10.1021/acs.jmedchem.9b00412 D(3) dopamine receptor 1
31021617 10.1021/acs.jmedchem.9b00412 D(2) dopamine receptor 1
31021617 10.1021/acs.jmedchem.9b00412 Unchecked 1

Data from ChEMBL 36 via Core Engine