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Compound Detail

CHEMBL389357

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COc1ccc2c(c1)CCCN(C)CCc1ccccc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389357
Phase Preclinical
Structure Type MOL
InChI Key CNKNJMJEVKMFAR-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
3.71
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO
MW 295.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.32

Activity Summary

Ki 7 meas. best 7.61
Kd 1 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Kd 8.24 8.24 5.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.61 7.605 24.6 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.55 7.54 28.2 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 7.26 7.26 55.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.96 5.96 1103.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.5 5.5 3136.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Kd = 5.754 nM 8.24 Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induce... 18534847
D(2) dopamine receptor Ki = 24.55 nM 7.61 Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor 18534847
D(2) dopamine receptor Ki = 25.0 nM 7.6 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK2... 17676831
D(1A) dopamine receptor Ki = 28.18 nM 7.55 Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor 18534847
D(1A) dopamine receptor Ki = 29.4 nM 7.53 Displacement of [3H]SCH 23390 from human dopamine D1 receptor 17676831
D(1B) dopamine receptor Ki = 55.0 nM 7.26 Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK29... 17676831
D(4) dopamine receptor Ki = 1103.0 nM 5.96 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 17676831
D(3) dopamine receptor Ki = 3136.0 nM 5.5 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 17676831

Literature References

PubMed DOI Target Context # Activities
17676831 10.1021/jm070388+ D(1A) dopamine receptor 1
17676831 10.1021/jm070388+ D(2) dopamine receptor 1
17676831 10.1021/jm070388+ D(3) dopamine receptor 1
17676831 10.1021/jm070388+ D(4) dopamine receptor 1
17676831 10.1021/jm070388+ D(1B) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 D(1A) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 D(2) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine