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Compound Detail

CHEMBL4745119

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O=C(O)c1cccc(-c2csc(Nc3ccccc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745119
Phase Preclinical
Structure Type MOL
InChI Key DPOYTAJIQGXEAA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
4.25
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.76
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 C16H12N2O2S
MW 296.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.64

Activity Summary

EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.43 hr Homo sapiens
T1/2 0.8017 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1300.0 nM 5.89 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