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Compound Detail

CHEMBL4564103

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COc1ccc2c(c1OC)-c1c(Br)ccc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4564103
Phase Preclinical
Structure Type MOL
InChI Key BEKOHGQOLPINNR-AWEZNQCLSA-N
2
Targets
8
Activities
1
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 1.01

Activity Summary

IC50 8 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 IC50 7.0 6.195 100.0 4
D(2) dopamine receptor
CHEMBL217
 IC50 6.5 6.4625 316.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 100.0 nM 7.0 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974
D(1A) dopamine receptor IC50 = 110.7 nM 6.96 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974
D(2) dopamine receptor IC50 = 316.23 nM 6.5 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 32184974
D(2) dopamine receptor IC50 = 337.5 nM 6.47 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 32184974
D(2) dopamine receptor IC50 = 363.08 nM 6.44 Antagonist activity at D2 long receptor (unknown origin) transfected in human HE... 32184974
D(2) dopamine receptor IC50 = 365.2 nM 6.44 Antagonist activity at D2 long receptor (unknown origin) transfected in human HE... 32184974
D(1A) dopamine receptor IC50 = 3890.45 nM 5.41 Antagonist activity at D1R (unknown origin) transfected in human HEK293T cells a... 32184974
D(1A) dopamine receptor IC50 = 3887.0 nM 5.41 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