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Compound Detail

CHEMBL4535691

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COC(=O)c1ccc(-c2cnc(Nc3c(F)cccc3F)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4535691
Phase Preclinical
Structure Type MOL
InChI Key GZPPGMMHBWFCBB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
4.15
ALogP
5
HBA
1
HBD
64.4
PSA (Ų)
0.73
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 C17H12F2N2O3
MW 330.29
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.89

Activity Summary

EC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.8 6.8 160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 160.0 nM 6.8 Activation of NF-KappaB (unknown origin) expressed in SH-SY5Y cells co-transfect... 31857831
Unchecked EC50 = 160.0 nM 6.8 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 3
31857831 10.1021/acsmedchemlett.9b00504 Unchecked 2

Data from ChEMBL 36 via Core Engine