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Compound Detail

CHEMBL367065

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COc1ccc(Br)c(OC)c1C(=O)NC[C@@H]1CCCN1Cc1ccccc1

Basic Information

ChEMBL ID CHEMBL367065
Phase Preclinical
Structure Type MOL
InChI Key BGNYQRZTZGGUOK-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
3.86
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25BrN2O3
MW 433.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
IC50 4.79 4.79 16300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor IC50 = 16300.0 nM 4.79 Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was det... 1672158

Literature References

PubMed DOI Target Context # Activities
1672158 10.1021/jm00107a012 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine