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Compound Detail

CHEMBL286424

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C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2ccccc2)C1

Basic Information

ChEMBL ID CHEMBL286424
Phase Preclinical
Structure Type MOL
InChI Key KKZGFVAZUKHFAC-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.3
MW (Da)
4.04
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20BrNO2
MW 374.28
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.39

Activity Summary

IC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
IC50 5.73 5.73 1880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 1880.0 nM 5.73 Displacement of [3H]-SCH- 23390 (0.3 nM) from dopamine receptor D1 in crude memb... 1533424

Literature References

PubMed DOI Target Context # Activities
1533424 10.1021/jm00086a016 D(1A) dopamine receptor 1
1533424 10.1021/jm00086a016 D(2) dopamine receptor 1
1533424 10.1021/jm00086a016 Dopamine receptors; D1 & D2 1

Data from ChEMBL 36 via Core Engine