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Compound Detail

CHEMBL4072821

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CCOC(=O)c1cc2cc(OCCCCN3CCN(c4ccccc4OC)CC3)ccn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072821
Phase Preclinical
Structure Type MOL
InChI Key HSTZLQFEUGWBDW-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
3.50
ALogP
8
HBA
0
HBD
68.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O4
MW 452.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.50

Activity Summary

Ki 8 meas. best 8.74
EC50 6 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.74 8.7 1.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.13 8.11 7.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.13 8.13 7.4 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.96 7.96 11.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.3 7.3 50.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.11 7.11 78.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.72 6.44 190.0 4
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.8 nM 8.74 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
Unchecked Ki = 2.2 nM 8.66 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(2) dopamine receptor Ki = 7.4 nM 8.13 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 7.4 nM 8.13 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor Ki = 8.1 nM 8.09 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(4) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(3) dopamine receptor EC50 = 50.0 nM 7.3 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 50.12 nM 7.3 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
5-hydroxytryptamine receptor 2A Ki = 78.0 nM 7.11 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(2) dopamine receptor EC50 = 190.0 nM 6.72 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 190.55 nM 6.72 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(1A) dopamine receptor Ki = 410.0 nM 6.39 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
D(2) dopamine receptor EC50 = 691.83 nM 6.16 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 690.0 nM 6.16 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 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