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Compound Detail

CHEMBL4442011

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

Basic Information

ChEMBL ID CHEMBL4442011
Phase Preclinical
Structure Type MOL
InChI Key FTEACBHSVWHXQR-KRWDZBQOSA-N
2
Targets
10
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

EC50 6 meas. best 6.61
IC50 4 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 IC50 7.39 7.39 40.7 2
D(1A) dopamine receptor
CHEMBL2056
 EC50 6.61 6.4525 246.8 4
D(2) dopamine receptor
CHEMBL217
 EC50 6.21 6.21 613.5 2
D(1A) dopamine receptor
CHEMBL2056
 IC50 5.82 5.82 1513.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor IC50 = 40.74 nM 7.39 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 32184974
D(2) dopamine receptor IC50 = 40.77 nM 7.39 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 32184974
D(1A) dopamine receptor EC50 = 246.8 nM 6.61 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974
D(1A) dopamine receptor EC50 = 251.19 nM 6.6 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974
D(1A) dopamine receptor EC50 = 501.19 nM 6.3 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor EC50 = 505.1 nM 6.3 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(2) dopamine receptor EC50 = 616.6 nM 6.21 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974
D(2) dopamine receptor EC50 = 613.5 nM 6.21 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974
D(1A) dopamine receptor IC50 = 1513.56 nM 5.82 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974
D(1A) dopamine receptor IC50 = 1522.0 nM 5.82 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974

Literature References

PubMed DOI Target Context # Activities
32184974 10.1021/acsmedchemlett.9b00575 D(1A) dopamine receptor 13
32184974 10.1021/acsmedchemlett.9b00575 D(2) dopamine receptor 12

Data from ChEMBL 36 via Core Engine