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Compound Detail

CHEMBL283099

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CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283099
Phase Preclinical
Structure Type MOL
InChI Key PWEZBNRZEHPIIQ-JTQLQIEISA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

357.2
MW (Da)
2.38
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21BrN2O3
MW 357.25
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.61

Activity Summary

IC50 8 meas. best 8.0
Ki 2 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.26 9.26 0.6 2
D(2) dopamine receptor
CHEMBL217
 IC50 8.0 8.0 10.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 7.92 7.8514 12.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.55 nM 9.26 Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D... 1969484
D(2) dopamine receptor Ki = 0.55 nM 9.26 Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2 1672158
D(2) dopamine receptor IC50 = 10.0 nM 8.0 Antagonist activity at dopamine D2 receptor 20728966
D(2) dopamine receptor IC50 = 12.0 nM 7.92 In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spi... 4040977
D(2) dopamine receptor IC50 = 12.0 nM 7.92 In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2... 1969484
D(2) dopamine receptor IC50 = 12.0 nM 7.92 The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]... 1973734
D(2) dopamine receptor IC50 = 12.0 nM 7.92 Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was det... 1672158
D(2) dopamine receptor IC50 = 12.0 nM 7.92 Tested in vitro for inhibition of [3H]spiperone binding to dopamine receptor D2 7901417
D(2) dopamine receptor IC50 = 21.0 nM 7.68 In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spi... 4040977
D(2) dopamine receptor IC50 = 21.0 nM 7.68 In vivo inhibitory activity against dopamine (D2) receptor in rat caudate-putame... 14592497

Literature References

PubMed DOI Target Context # Activities
4040977 10.1021/jm00147a025 Rattus norvegicus 4
1672158 10.1021/jm00107a012 Rattus norvegicus 4
4040977 10.1021/jm00147a025 D(2) dopamine receptor 2
1969484 10.1021/jm00166a012 D(2) dopamine receptor 2
1973734 10.1021/jm00170a040 Rattus norvegicus 2
1672158 10.1021/jm00107a012 D(2) dopamine receptor 2
14592497 10.1016/j.bmcl.2003.08.063 D(2) dopamine receptor 1
1973734 10.1021/jm00170a040 D(2) dopamine receptor 1
7901417 10.1021/jm00074a023 D(2) dopamine receptor 1
20728966 10.1016/j.ejmech.2010.07.056 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine