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Compound Detail

CHEMBL26181

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CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26181
Phase Preclinical
Structure Type MOL
InChI Key UCZYAFAFGFTZEW-CYBMUJFWSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
2.79
ALogP
4
HBA
1
HBD
41.3
PSA (Ų)
0.91
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 C16H23N3O
MW 273.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.89

Activity Summary

Ki 6 meas. best 8.77
EC50 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.77 8.355 1.7 2
D(2) dopamine receptor
CHEMBL217
 EC50 8.6 8.6 2.5 1
D(2) dopamine receptor
CHEMBL339
 Ki 8.27 8.27 5.4 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.66 7.66 21.8 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.61 7.61 24.8 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.57 7.57 27.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 1.7 nM 8.77 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(2) dopamine receptor EC50 = 2.53 nM 8.6 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor Ki = 5.4 nM 8.27 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900
D(2) dopamine receptor Ki = 11.4 nM 7.94 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor EC50 = 21.8 nM 7.66 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329
5-hydroxytryptamine receptor 1A Ki = 24.8 nM 7.61 Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocam... 7731016
5-hydroxytryptamine receptor 1A Ki = 24.8 nM 7.61 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
D(3) dopamine receptor Ki = 27.1 nM 7.57 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329

Literature References

PubMed DOI Target Context # Activities
27035329 10.1021/acs.jmedchem.5b01612 D(3) dopamine receptor 6
27035329 10.1021/acs.jmedchem.5b01612 D(2) dopamine receptor 6
8496900 10.1021/jm00062a001 D(2) dopamine receptor 2
7731016 10.1021/jm00008a008 5-hydroxytryptamine receptor 1A 1
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 1
8496900 10.1021/jm00062a001 Unchecked 1
27035329 10.1021/acs.jmedchem.5b01612 Unchecked 1

Data from ChEMBL 36 via Core Engine