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Compound Detail

CHEMBL4087187

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COc1ccccc1N1CCN(CCCCOc2ccn3nc(C=O)cc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087187
Phase Preclinical
Structure Type MOL
InChI Key XTFRBHHJAHSVNA-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.14
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N4O3
MW 408.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

Ki 8 meas. best 9.0
EC50 6 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.0 8.87 1.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.29 8.275 5.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.13 8.13 7.4 1
D(3) dopamine receptor
CHEMBL234
 EC50 8.02 8.015 9.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.72 7.72 19.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.06 6.295 87.1 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.75 6.75 180.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.0 nM 9.0 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
Unchecked Ki = 1.8 nM 8.74 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(2) dopamine receptor Ki = 5.1 nM 8.29 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 5.5 nM 8.26 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(3) dopamine receptor EC50 = 9.55 nM 8.02 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 9.7 nM 8.01 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(4) dopamine receptor Ki = 19.0 nM 7.72 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 88.0 nM 7.06 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 87.1 nM 7.06 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
5-hydroxytryptamine receptor 2A Ki = 180.0 nM 6.75 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 470.0 nM 6.33 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
D(2) dopamine receptor EC50 = 2900.0 nM 5.54 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 3019.95 nM 5.52 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