Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4752042

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1cccc(-c2csc(Nc3ccc(F)cc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752042
Phase Preclinical
Structure Type MOL
InChI Key HCDNBRFEDYDSKA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
4.39
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.75
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 C16H11FN2O2S
MW 314.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.94

Activity Summary

EC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.347 hr Homo sapiens
T1/2 0.635 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1500.0 nM 5.82 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