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Compound Detail

CHEMBL62195

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O=[N+]([O-])c1ccc2ccoc2c1N1CCNCC1

Basic Information

ChEMBL ID CHEMBL62195
Phase Preclinical
Structure Type MOL
InChI Key GFEADFVUEHCRRJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

247.2
MW (Da)
1.75
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.65
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 C12H13N3O3
MW 247.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.43

Activity Summary

Ki 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
Ki 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
7783126 10.1021/jm00011a014 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine