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Compound Detail

CHEMBL276778

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COc1ccc2c(c1)CCN(C)CCCc1ccccc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276778
Phase Preclinical
Structure Type MOL
InChI Key IBGVTRNZLWEIPT-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 8.34
Kd 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Kd 8.47 8.47 3.4 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 8.34 8.34 4.6 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.73 7.695 18.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.06 7.06 86.7 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.57 6.57 271.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.29 6.29 507.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Kd = 3.388 nM 8.47 Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induce... 18534847
D(1B) dopamine receptor Ki = 4.6 nM 8.34 Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK29... 17676831
D(1A) dopamine receptor Ki = 18.5 nM 7.73 Displacement of [3H]SCH 23390 from human dopamine D1 receptor 17676831
D(1A) dopamine receptor Ki = 21.88 nM 7.66 Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor 18534847
D(2) dopamine receptor Ki = 87.0 nM 7.06 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK2... 17676831
D(2) dopamine receptor Ki = 86.7 nM 7.06 Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor 18534847
D(4) dopamine receptor Ki = 271.0 nM 6.57 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 17676831
D(3) dopamine receptor Ki = 507.0 nM 6.29 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