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Compound Detail

CHEMBL109684

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CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109684
Phase Preclinical
Structure Type MOL
InChI Key DEYFWGXTPWNADC-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
4.20
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO
MW 309.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.27

Activity Summary

Ki 7 meas. best 9.3
IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.3 8.195 0.5 4
D(3) dopamine receptor
CHEMBL234
 Ki 8.47 8.47 3.4 1
Unchecked
CHEMBL612545
 IC50 7.4 7.075 40.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.27 7.27 54.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.09 6.09 804.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.5 nM 9.3 Binding affinity was evaluated by calculating competition for [3H]N-0437 binding... 8863800
D(3) dopamine receptor Ki = 3.37 nM 8.47 Binding affinity was evaluated by calculating competition for [3H]spiperone bind... 8863800
D(2) dopamine receptor Ki = 13.3 nM 7.88 Binding affinity against dopamine receptor D2 by using [3H]spiperone as radiolig... 1956042
D(2) dopamine receptor Ki = 13.3 nM 7.88 Displacement of [3H] spiperone from human D2 dopamine receptor expressed in monk... 31564385
D(2) dopamine receptor Ki = 19.0 nM 7.72 Binding affinity was evaluated by calculating competition for [3H]spiperone bind... 8863800
Unchecked IC50 = 40.0 nM 7.4 Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine f... 3712381
D(4) dopamine receptor Ki = 54.0 nM 7.27 Binding affinity was evaluated by calculating competition for [3H]spiperone bind... 8863800
Unchecked IC50 = 180.0 nM 6.75 Dopamine receptor binding affinity by displacing the radioligand [3H]spiroperido... 3712381
D(1A) dopamine receptor Ki = 804.0 nM 6.09 Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radiol... 1956042

Literature References

PubMed DOI Target Context # Activities
3712381 10.1021/jm00156a007 Dopamine receptor 3
3712381 10.1021/jm00156a007 Unchecked 2
8863800 10.1021/jm960345l D(2) dopamine receptor 2
1956042 10.1021/jm00115a012 D(1A) dopamine receptor 1
1956042 10.1021/jm00115a012 D(2) dopamine receptor 1
1956042 10.1021/jm00115a012 Dopamine D1 and D2 receptor 1
8863800 10.1021/jm960345l D(3) dopamine receptor 1
8863800 10.1021/jm960345l D(4) dopamine receptor 1
31564385 10.1016/j.bmcl.2019.126644 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine