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Compound Detail

CHEMBL216258

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CN1CCCc2ccccc2Cc2[nH]c3ccccc3c2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216258
Phase Preclinical
Structure Type MOL
InChI Key SJSQVUBCTSCTIM-UHFFFAOYSA-N
5
Targets
10
Activities
1
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 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1B) dopamine receptor
CHEMBL1850
 Ki 9.21 8.88 0.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.82 8.1767 1.5 3
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.69 8.6333 2.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 7.01 7.01 98.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.56 6.56 277.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1B) dopamine receptor Ki = 0.61 nM 9.21 Displacement of [3H]SCH 23390 from human D5 dopamine receptor expressed in HEK29... 17034146
D(2) dopamine receptor Ki = 1.5 nM 8.82 Activity at human D2L dopamine receptor expressed in HEK293 cells by calcium flu... 17034146
D(1A) dopamine receptor Ki = 2.042 nM 8.69 Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor 18534847
D(1A) dopamine receptor Ki = 2.2 nM 8.66 Displacement of [3H]SCH 23390 from human D1 dopamine receptor expressed in HEK29... 17034146
D(1B) dopamine receptor Ki = 2.8 nM 8.55 Activity at human D5 dopamine receptor expressed in HEK293 cells by calcium fluo... 17034146
D(1A) dopamine receptor Ki = 2.8 nM 8.55 Activity at human D1 dopamine receptor expressed in HEK293 cells by calcium fluo... 17034146
D(2) dopamine receptor Ki = 13.49 nM 7.87 Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor 18534847
D(2) dopamine receptor Ki = 14.5 nM 7.84 Displacement of [3H]spiperone from human D2L dopamine receptor expressed in CHO ... 17034146
D(4) dopamine receptor Ki = 98.4 nM 7.01 Displacement of [3H]spiperone from human D4 dopamine receptor expressed in CHO c... 17034146
D(3) dopamine receptor Ki = 277.5 nM 6.56 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