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Compound Detail

CHEMBL450277

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CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc([N+](=O)[O-])c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450277
Phase Preclinical
Structure Type MOL
InChI Key OLHVEWAGELOGNS-VIFPVBQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.2
MW (Da)
2.29
ALogP
6
HBA
2
HBD
104.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20BrN3O5
MW 402.25
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 6.73 6.73 185.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 185.0 nM 6.73 Antidopamine activity in vitro by ability to displace [3H]spiperone from rat bra... 3941414

Literature References

PubMed DOI Target Context # Activities
3941414 10.1021/jm00151a010 Dopamine receptor 1

Data from ChEMBL 36 via Core Engine