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Compound Detail

CHEMBL1907914

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CCN1CCC[C@@H]1CNC(=O)c1c(O)c(OC)cc(Br)c1OC

Basic Information

ChEMBL ID CHEMBL1907914
Phase Preclinical
Structure Type MOL
InChI Key UFZPFNGITSAOBL-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.3
MW (Da)
2.39
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23BrN2O4
MW 387.27
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
IC50 5.21 5.21 6170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor IC50 = 6170.0 nM 5.21 In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2... 1969484

Literature References

PubMed DOI Target Context # Activities
1969484 10.1021/jm00166a012 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine