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Compound Detail

CHEMBL195490

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CN1CCN(c2nc3ccccc3c3c2COC3=O)CC1

Basic Information

ChEMBL ID CHEMBL195490
Phase Preclinical
Structure Type MOL
InChI Key RVDXBONDUYQZBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
1.66
ALogP
5
HBA
0
HBD
45.7
PSA (Ų)
0.74
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 C16H17N3O2
MW 283.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.59

Activity Summary

Ki 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
Ki 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
15887964 10.1021/jm0493461 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine