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Compound Detail

CHEMBL4756605

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COc1cccc(S(=O)(=O)n2cnc3c(N4CCNCC4)nccc32)c1

Basic Information

ChEMBL ID CHEMBL4756605
Phase Preclinical
Structure Type MOL
InChI Key AYCFNZPRLOAXAZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
1.09
ALogP
8
HBA
1
HBD
89.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O3S
MW 373.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.39

Activity Summary

Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
Ki 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
33439019 10.1021/acs.jmedchem.0c02009 Unchecked 2
33439019 10.1021/acs.jmedchem.0c02009 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine