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Compound Detail

CHEMBL285414

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CCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285414
Phase Preclinical
Structure Type MOL
InChI Key LCSJHBFENYTGQT-CQSZACIVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
2.95
ALogP
4
HBA
3
HBD
63.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO3
MW 297.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.50

Activity Summary

IC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 7.6 6.825 25.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 25.0 nM 7.6 Inhibition of [3H]apomorphine binding to calf caudate membrane preparation (p4) 7310821
Dopamine receptor IC50 = 900.0 nM 6.05 Inhibition of [3H]spiroperidol binding to calf caudate membrane preparation (p4) 7310821

Literature References

PubMed DOI Target Context # Activities
7310821 10.1021/jm00144a014 Dopamine receptor 2
7310821 10.1021/jm00144a014 Adenylate cyclase 1

Data from ChEMBL 36 via Core Engine