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Compound Detail

CHEMBL4589737

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COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4589737
Phase Preclinical
Structure Type MOL
InChI Key AVUWEGVPHVPZJZ-MRXNPFEDSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.76
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.84
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 C20H23NO2
MW 309.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.96

Activity Summary

EC50 6 meas. best 9.1
IC50 4 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 EC50 9.1 8.08 0.8 4
D(1A) dopamine receptor
CHEMBL2056
 IC50 5.85 5.85 1412.5 2
D(2) dopamine receptor
CHEMBL217
 EC50 5.59 5.59 2561.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 5.44 5.44 3629.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor EC50 = 0.7943 nM 9.1 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974
D(1A) dopamine receptor EC50 = 0.8 nM 9.1 Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in h... 32184974
D(1A) dopamine receptor EC50 = 87.1 nM 7.06 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor EC50 = 87.44 nM 7.06 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor IC50 = 1412.54 nM 5.85 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974
D(1A) dopamine receptor IC50 = 1427.0 nM 5.85 Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected i... 32184974
D(2) dopamine receptor EC50 = 2570.4 nM 5.59 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974
D(2) dopamine receptor EC50 = 2561.0 nM 5.59 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974
D(2) dopamine receptor IC50 = 3630.78 nM 5.44 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 32184974
D(2) dopamine receptor IC50 = 3629.0 nM 5.44 Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) ... 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