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Compound Detail

CHEMBL3400482

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CCN(c1ccc2c(c1)OCO2)c1nc(=O)c2cccnc2s1

Basic Information

ChEMBL ID CHEMBL3400482
Phase Preclinical
Structure Type MOL
InChI Key YQGZOEJHOSOQBZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.94
ALogP
7
HBA
0
HBD
64.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O3S
MW 327.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuron
CHEMBL613705
IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuron IC50 = 400.0 nM 6.4 Inhibition of kainate-induced neurotoxicity in primary rat hippocampal neurons a... 25792143

Literature References

PubMed DOI Target Context # Activities
25792143 10.1016/j.bmc.2015.02.033 Mus musculus 1
25792143 10.1016/j.bmc.2015.02.033 Neuron 1

Data from ChEMBL 36 via Core Engine