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Compound Detail

CHEMBL4437552

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CCc1cc2c(c(OC(C)=O)c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437552
Phase Preclinical
Structure Type MOL
InChI Key BWRISDCHRCNQPM-LJQANCHMSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.85
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
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 0.95

Activity Summary

EC50 8 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 EC50 9.42 7.615 0.4 4
D(2) dopamine receptor
CHEMBL217
 EC50 5.79 5.62 1621.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor EC50 = 0.3802 nM 9.42 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974
D(1A) dopamine receptor EC50 = 0.38 nM 9.42 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974
D(1A) dopamine receptor EC50 = 1548.82 nM 5.81 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor EC50 = 1548.0 nM 5.81 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(2) dopamine receptor EC50 = 1621.81 nM 5.79 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974
D(2) dopamine receptor EC50 = 1636.0 nM 5.79 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974
D(2) dopamine receptor EC50 = 3548.13 nM 5.45 Agonist activity at D2 long receptor (unknown origin) transfected in human HEK29... 32184974
D(2) dopamine receptor EC50 = 3586.0 nM 5.45 Agonist activity at D2 long receptor (unknown origin) transfected in human HEK29... 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