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Compound Detail

CHEMBL4555547

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CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555547
Phase Preclinical
Structure Type MOL
InChI Key XIUGOOSNVROHDP-LJQANCHMSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.07
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO4
MW 379.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.75

Activity Summary

EC50 8 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.43 8.815 0.4 4
D(1A) dopamine receptor
CHEMBL2056
 EC50 7.5 6.39 31.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.3715 nM 9.43 Agonist activity at D2 long receptor (unknown origin) transfected in human HEK29... 32184974
D(2) dopamine receptor EC50 = 0.373 nM 9.43 Agonist activity at D2 long receptor (unknown origin) transfected in human HEK29... 32184974
D(2) dopamine receptor EC50 = 6.31 nM 8.2 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974
D(2) dopamine receptor EC50 = 6.34 nM 8.2 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974
D(1A) dopamine receptor EC50 = 31.62 nM 7.5 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor EC50 = 31.7 nM 7.5 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor EC50 = 5011.87 nM 5.3 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974
D(1A) dopamine receptor EC50 = 5496.0 nM 5.26 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974

Literature References

PubMed DOI Target Context # Activities
32184974 10.1021/acsmedchemlett.9b00575 D(1A) dopamine receptor 7
32184974 10.1021/acsmedchemlett.9b00575 D(2) dopamine receptor 7

Data from ChEMBL 36 via Core Engine