Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4080762

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1N1CCN(CCCCOc2ccn3nccc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080762
Phase Preclinical
Structure Type MOL
InChI Key WLSSDELGXZDINE-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
3.32
ALogP
6
HBA
0
HBD
42.2
PSA (Ų)
0.56
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 C22H28N4O2
MW 380.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.55

Activity Summary

Ki 8 meas. best 8.52
EC50 6 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.52 8.495 3.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.89 7.89 13.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.85 7.8 14.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.7 7.7 20.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.38 7.0525 41.7 4
D(3) dopamine receptor
CHEMBL234
 EC50 7.25 7.25 56.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.96 5.96 1100.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.0 nM 8.52 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
Unchecked Ki = 3.4 nM 8.47 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(4) dopamine receptor Ki = 13.0 nM 7.89 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor Ki = 14.0 nM 7.85 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 18.0 nM 7.75 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 20.0 nM 7.7 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 42.0 nM 7.38 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 41.69 nM 7.38 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(3) dopamine receptor EC50 = 56.0 nM 7.25 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 56.23 nM 7.25 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(2) dopamine receptor EC50 = 186.21 nM 6.73 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 190.0 nM 6.72 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
5-hydroxytryptamine receptor 2A Ki = 1100.0 nM 5.96 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 2800.0 nM 5.55 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104

Literature References

PubMed DOI Target Context # Activities
28248104 10.1021/acs.jmedchem.6b01857 D(2) dopamine receptor 8
28248104 10.1021/acs.jmedchem.6b01857 D(3) dopamine receptor 4
28248104 10.1021/acs.jmedchem.6b01857 Unchecked 2
28248104 10.1021/acs.jmedchem.6b01857 D(1A) dopamine receptor 1
28248104 10.1021/acs.jmedchem.6b01857 D(4) dopamine receptor 1
28248104 10.1021/acs.jmedchem.6b01857 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine