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Compound Detail

CHEMBL3276140

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CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3276140
Phase Preclinical
Structure Type MOL
InChI Key PJAGGJPKGNYFJH-QGZVFWFLSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.29
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO4
MW 351.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.14

Activity Summary

EC50 6 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 7.9 7.435 12.6 4
D(1A) dopamine receptor
CHEMBL2056
 EC50 7.69 7.69 20.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 12.59 nM 7.9 Agonist activity at D2 long receptor (unknown origin) transfected in human HEK29... 32184974
D(2) dopamine receptor EC50 = 12.86 nM 7.89 Agonist activity at D2 long receptor (unknown origin) transfected in human HEK29... 32184974
D(1A) dopamine receptor EC50 = 20.42 nM 7.69 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(1A) dopamine receptor EC50 = 20.4 nM 7.69 Agonist activity at D1R (unknown origin) transfected in human HEK293T cells asse... 32184974
D(2) dopamine receptor EC50 = 100.0 nM 7.0 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974
D(2) dopamine receptor EC50 = 111.2 nM 6.95 Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) tra... 32184974

Literature References

PubMed DOI Target Context # Activities
944786 10.1021/jm00227a026 Rattus norvegicus 7
32184974 10.1021/acsmedchemlett.9b00575 D(2) dopamine receptor 7
32184974 10.1021/acsmedchemlett.9b00575 D(1A) dopamine receptor 6
944786 10.1021/jm00227a026 Striatum 1

Data from ChEMBL 36 via Core Engine