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Compound Detail

CHEMBL4797891

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COC(=O)c1cccc(-c2cnc(Nc3cccc(F)c3)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797891
Phase Preclinical
Structure Type MOL
InChI Key GORIBBHUVBGLIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
4.01
ALogP
5
HBA
1
HBD
64.4
PSA (Ų)
0.74
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 C17H13FN2O3
MW 312.30
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.28

Activity Summary

EC50 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.31 6.31 490.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.01667 hr Homo sapiens
T1/2 0.01667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 490.0 nM 6.31 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