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Compound Detail

CHEMBL4099711

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COc1ccccc1N1CCN(CCCCOc2ccn3nc(CO)cc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099711
Phase Preclinical
Structure Type MOL
InChI Key BKIDSLXJSKMVCJ-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
2.82
ALogP
7
HBA
1
HBD
62.5
PSA (Ų)
0.55
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 C23H30N4O3
MW 410.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

Ki 8 meas. best 9.17
EC50 6 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.17 8.985 0.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.24 8.23 5.8 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.82 7.82 15.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.68 7.68 21.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.57 7.57 26.9 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.14 6.58 72.4 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.6 6.6 250.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.04 6.04 920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.68 nM 9.17 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
Unchecked Ki = 1.6 nM 8.8 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(2) dopamine receptor Ki = 5.8 nM 8.24 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 6.0 nM 8.22 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 15.0 nM 7.82 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(4) dopamine receptor Ki = 21.0 nM 7.68 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(3) dopamine receptor EC50 = 27.0 nM 7.57 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 26.92 nM 7.57 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(2) dopamine receptor EC50 = 73.0 nM 7.14 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 72.44 nM 7.14 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
5-hydroxytryptamine receptor 2A Ki = 250.0 nM 6.6 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 920.0 nM 6.04 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
D(2) dopamine receptor EC50 = 954.99 nM 6.02 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 960.0 nM 6.02 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