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Compound Detail

CHEMBL4476647

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O=C(O)c1cccc(-c2cnc(Nc3cccc(F)c3F)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476647
Phase Preclinical
Structure Type MOL
InChI Key KHKYFDNFMRDPFX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
4.06
ALogP
4
HBA
2
HBD
75.4
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 C16H10F2N2O3
MW 316.26
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.16

Activity Summary

EC50 2 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.49 5.49 3270.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3270.0 nM 5.49 Activation of NF-KappaB (unknown origin) expressed in SH-SY5Y cells co-transfect... 31857831
Unchecked EC50 = 3270.0 nM 5.49 Activation of NF-KappaB (unknown origin) expressed in SH-SY5Y cells co-transfect... 33139114

Literature References

PubMed DOI Target Context # Activities
31857831 10.1021/acsmedchemlett.9b00504 Unchecked 2
33139114 10.1016/j.ejmech.2020.112952 Unchecked 2

Data from ChEMBL 36 via Core Engine