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Compound Detail

CHEMBL4788678

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O=C(O)c1ccc(-c2csc(-c3ccccc3F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788678
Phase Preclinical
Structure Type MOL
InChI Key CNCAVOAFMLKZCD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
4.31
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10FNO2S
MW 299.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.52

Activity Summary

EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.05 6.05 900.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.243 hr Homo sapiens
T1/2 1.438 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 900.0 nM 6.05 Activation of NF-KappaB (unknown origin) expressed in SH-SY5Y cells co-transfect... 33139114

Literature References

PubMed DOI Target Context # Activities
33139114 10.1016/j.ejmech.2020.112952 Unchecked 2
33139114 10.1016/j.ejmech.2020.112952 ADMET 2
33139114 10.1016/j.ejmech.2020.112952 No relevant target 1

Data from ChEMBL 36 via Core Engine