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Compound Detail

CHEMBL4079301

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COc1ccccc1N1CCN(CCCCOc2ccn3nc(C#N)cc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079301
Phase Preclinical
Structure Type MOL
InChI Key ZJQAMIJDWJOQRB-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
3.20
ALogP
7
HBA
0
HBD
66.0
PSA (Ų)
0.54
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 C23H27N5O2
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

Ki 8 meas. best 9.22
EC50 6 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.22 8.815 0.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.28 8.28 5.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.92 7.92 12.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.92 7.92 12.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.51 7.51 30.9 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.55 6.55 280.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.39 6.39 410.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.01 5.9275 980.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.6 nM 9.22 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
Unchecked Ki = 3.9 nM 8.41 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(4) dopamine receptor Ki = 5.2 nM 8.28 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(3) dopamine receptor EC50 = 31.0 nM 7.51 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 30.9 nM 7.51 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(1A) dopamine receptor Ki = 280.0 nM 6.55 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
5-hydroxytryptamine receptor 2A Ki = 410.0 nM 6.39 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(2) dopamine receptor EC50 = 980.0 nM 6.01 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 1000.0 nM 6.0 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 1400.0 nM 5.85 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 1412.54 nM 5.85 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