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Compound Detail

CHEMBL366109

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N#Cc1cc2cccnc2nc1N1CCNCC1

Basic Information

ChEMBL ID CHEMBL366109
Phase Preclinical
Structure Type MOL
InChI Key VOGAEOFLKGBKDH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
0.91
ALogP
5
HBA
1
HBD
64.8
PSA (Ų)
0.80
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 C13H13N5
MW 239.28
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.62

Activity Summary

Kd 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Kd 6.5 6.5 316.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 316.23 nM 6.5 Antagonism of 2-methyl-5-HT effect on 5-hydroxytryptamine 3 receptor in isolated... 15380223

Literature References

PubMed DOI Target Context # Activities
15380223 10.1016/j.bmcl.2004.07.060 Unchecked 1

Data from ChEMBL 36 via Core Engine