Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4579687

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1OC)-c1ccc(Br)c3c1[C@@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4579687
Phase Preclinical
Structure Type MOL
InChI Key QCXMWEJEZDJYLD-OAHLLOKOSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.3
MW (Da)
4.22
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20BrNO2
MW 374.28
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.87

Activity Summary

IC50 8 meas. best 7.35
EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 IC50 7.35 6.42 44.7 4
D(1A) dopamine receptor
CHEMBL2056
 EC50 6.82 6.82 150.2 2
D(1A) dopamine receptor
CHEMBL2056
 IC50 6.09 5.625 815.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor IC50 = 44.67 nM 7.35 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 32184974
D(2) dopamine receptor IC50 = 45.07 nM 7.35 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 32184974
D(1A) dopamine receptor EC50 = 151.36 nM 6.82 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor EC50 = 150.2 nM 6.82 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor IC50 = 815.7 nM 6.09 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974
D(1A) dopamine receptor IC50 = 1479.11 nM 5.83 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974
D(2) dopamine receptor IC50 = 3235.94 nM 5.49 Antagonist activity at D2 long receptor (unknown origin) transfected in human HE... 32184974
D(2) dopamine receptor IC50 = 3222.0 nM 5.49 Antagonist activity at D2 long receptor (unknown origin) transfected in human HE... 32184974
D(1A) dopamine receptor IC50 = 5128.61 nM 5.29 Antagonist activity at D1R (unknown origin) transfected in human HEK293T cells a... 32184974
D(1A) dopamine receptor IC50 = 5115.0 nM 5.29 Antagonist activity at D1R (unknown origin) transfected in human HEK293T cells a... 32184974

Literature References

PubMed DOI Target Context # Activities
32184974 10.1021/acsmedchemlett.9b00575 D(1A) dopamine receptor 12
32184974 10.1021/acsmedchemlett.9b00575 D(2) dopamine receptor 12

Data from ChEMBL 36 via Core Engine