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Compound Detail

CHEMBL318926

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Cn1ncc2c(c1=O)SCCCN2C(=O)CCNCCOc1ccccc1

Basic Information

ChEMBL ID CHEMBL318926
Phase Preclinical
Structure Type MOL
InChI Key FZRQKBWFUROSQL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
1.67
ALogP
7
HBA
1
HBD
76.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N4O3S
MW 388.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 150.0 nM 6.82 Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10089-0 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine