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Compound Detail

CHEMBL4088639

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COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C=O)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088639
Phase Preclinical
Structure Type MOL
InChI Key NHDFEXRNVMOWCZ-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
2.70
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.56
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 C23H27N5O3
MW 421.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

Ki 8 meas. best 8.85
EC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.85 8.835 1.4 2
Unchecked
CHEMBL612545
 Ki 8.34 7.94 4.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.47 7.47 34.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.16 7.16 70.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.1 7.1 79.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.82 6.82 150.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.52 6.52 300.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 1.4 nM 8.85 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
Unchecked Ki = 4.6 nM 8.34 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
Unchecked Ki = 29.0 nM 7.54 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(4) dopamine receptor Ki = 34.0 nM 7.47 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(3) dopamine receptor Ki = 70.0 nM 7.16 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(3) dopamine receptor EC50 = 79.0 nM 7.1 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(2) dopamine receptor EC50 = 150.0 nM 6.82 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
5-hydroxytryptamine receptor 2A Ki = 300.0 nM 6.52 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 1200.0 nM 5.92 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104

Literature References

PubMed DOI Target Context # Activities
28248104 10.1021/acs.jmedchem.6b01857 D(2) dopamine receptor 5
28248104 10.1021/acs.jmedchem.6b01857 D(3) dopamine receptor 3
28248104 10.1021/acs.jmedchem.6b01857 Unchecked 3
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