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Compound Detail

CHEMBL4063235

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COc1ccccc1N1CCN(CCCCOc2ccn3ncc(C#N)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063235
Phase Preclinical
Structure Type MOL
InChI Key JMDXHUNKNDOMJU-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 -1.71

Activity Summary

Ki 8 meas. best 9.8
EC50 6 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.8 9.7 0.2 2
Unchecked
CHEMBL612545
 Ki 9.49 9.245 0.3 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.89 8.89 1.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.54 8.54 2.9 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.89 7.245 12.9 4
D(3) dopamine receptor
CHEMBL234
 EC50 7.72 7.72 19.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.96 6.96 110.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.16 nM 9.8 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 0.25 nM 9.6 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
Unchecked Ki = 0.32 nM 9.49 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
Unchecked Ki = 1.0 nM 9.0 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(4) dopamine receptor Ki = 1.3 nM 8.89 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(3) dopamine receptor Ki = 2.9 nM 8.54 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 13.0 nM 7.89 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 12.88 nM 7.89 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(3) dopamine receptor EC50 = 19.0 nM 7.72 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 19.05 nM 7.72 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
5-hydroxytryptamine receptor 2A Ki = 110.0 nM 6.96 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 210.0 nM 6.68 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
D(2) dopamine receptor EC50 = 251.19 nM 6.6 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 250.0 nM 6.6 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