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Compound Detail

CHEMBL216439

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CN1CCCc2c([nH]c3ccccc23)Cc2ccccc2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216439
Phase Preclinical
Structure Type MOL
InChI Key XFZUOWZQZTZZCP-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.18
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2
MW 304.44
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.28

Activity Summary

Ki 10 meas. best 7.42
Kd 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Kd 8.42 8.42 3.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.42 7.0667 38.0 3
D(1B) dopamine receptor
CHEMBL1850
 Ki 7.14 7.09 71.6 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.8 6.7033 158.5 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.74 6.74 184.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.28 6.28 521.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Kd = 3.802 nM 8.42 Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induce... 18534847
D(2) dopamine receptor Ki = 38.0 nM 7.42 Activity at human D2L dopamine receptor expressed in HEK293 cells by calcium flu... 17034146
D(1B) dopamine receptor Ki = 71.6 nM 7.14 Activity at human D5 dopamine receptor expressed in HEK293 cells by calcium fluo... 17034146
D(1B) dopamine receptor Ki = 92.0 nM 7.04 Displacement of [3H]SCH 23390 from human D5 dopamine receptor expressed in HEK29... 17034146
D(2) dopamine receptor Ki = 114.82 nM 6.94 Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor 18534847
D(2) dopamine receptor Ki = 143.0 nM 6.84 Displacement of [3H]spiperone from human D2L dopamine receptor expressed in CHO ... 17034146
D(1A) dopamine receptor Ki = 158.49 nM 6.8 Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor 18534847
D(1A) dopamine receptor Ki = 163.5 nM 6.79 Displacement of [3H]SCH 23390 from human D1 dopamine receptor expressed in HEK29... 17034146
D(4) dopamine receptor Ki = 184.0 nM 6.74 Displacement of [3H]spiperone from human D4 dopamine receptor expressed in CHO c... 17034146
D(1A) dopamine receptor Ki = 304.0 nM 6.52 Activity at human D1 dopamine receptor expressed in HEK293 cells by calcium fluo... 17034146
D(3) dopamine receptor Ki = 521.0 nM 6.28 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 17034146

Literature References

PubMed DOI Target Context # Activities
17034146 10.1021/jm060213k D(1A) dopamine receptor 2
17034146 10.1021/jm060213k D(2) dopamine receptor 2
17034146 10.1021/jm060213k D(1B) dopamine receptor 2
17034146 10.1021/jm060213k D(3) dopamine receptor 1
17034146 10.1021/jm060213k D(4) 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