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Compound Detail

CHEMBL4439029

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CCc1ccc2c3c1CCN(C)[C@@H]3Cc1ccc(OC)c(OC)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439029
Phase Preclinical
Structure Type MOL
InChI Key FTEACBHSVWHXQR-QGZVFWFLSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
4.02
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.85
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 C21H25NO2
MW 323.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.07

Activity Summary

IC50 6 meas. best 7.55
EC50 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 IC50 7.55 7.55 28.2 2
D(1A) dopamine receptor
CHEMBL2056
 EC50 7.43 7.43 36.9 2
D(1A) dopamine receptor
CHEMBL2056
 IC50 5.8 5.4325 1584.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor IC50 = 28.18 nM 7.55 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 32184974
D(2) dopamine receptor IC50 = 28.2 nM 7.55 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 32184974
D(1A) dopamine receptor EC50 = 37.15 nM 7.43 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974
D(1A) dopamine receptor EC50 = 36.86 nM 7.43 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974
D(1A) dopamine receptor IC50 = 1584.89 nM 5.8 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974
D(1A) dopamine receptor IC50 = 1603.0 nM 5.79 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974
D(1A) dopamine receptor IC50 = 8511.38 nM 5.07 Antagonist activity at D1R (unknown origin) transfected in human HEK293T cells a... 32184974
D(1A) dopamine receptor IC50 = 8590.0 nM 5.07 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 9

Data from ChEMBL 36 via Core Engine