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Compound Detail

CHEMBL3739455

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CC(C)c1nc(-c2nnc(C3CCN(CC4CCC4)CC3)o2)c2ccccn12

Basic Information

ChEMBL ID CHEMBL3739455
Phase Preclinical
Structure Type MOL
InChI Key GVSAKGGENWBBFO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.49
ALogP
6
HBA
0
HBD
59.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N5O
MW 379.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

EC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL1875
EC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
26363507 10.1016/j.ejmech.2015.08.051 5-hydroxytryptamine receptor 4 2

Data from ChEMBL 36 via Core Engine