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Compound Detail

CHEMBL4527556

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O=C1C=CC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4527556
Phase Preclinical
Structure Type MOL
InChI Key JHZCAULQGITDAV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
9
PK Parameters
11
Publications
0
Known Names

Molecular Properties

309.2
MW (Da)
3.15
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H5F6NO2
MW 309.17
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.72

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.017 hr -
T1/2 0.017 hr -
T1/2 0.017 hr -
T1/2 0.017 hr -
T1/2 0.017 hr -
T1/2 0.017 hr -
T1/2 0.017 hr -
T1/2 0.05 hr -
T1/2 0.5 hr -

Literature References

PubMed DOI Target Context # Activities
32081630 10.1016/j.bmc.2020.115357 ADMET 7
30523084 10.1126/science.aat9446 Plasmodium berghei 4
32971426 10.1016/j.ejmech.2020.112836 No relevant target 4
30523084 10.1126/science.aat9446 HepG2-CD81 2
32971426 10.1016/j.ejmech.2020.112836 Tyrosine-protein kinase JAK3 2
32081630 10.1016/j.bmc.2020.115357 No relevant target 1
32971426 10.1016/j.ejmech.2020.112836 Tyrosine-protein kinase BTK 1
32971426 10.1016/j.ejmech.2020.112836 Mitogen-activated protein kinase 1 1
32971426 10.1016/j.ejmech.2020.112836 Ribosomal protein S6 kinase alpha-3 1
32971426 10.1016/j.ejmech.2020.112836 Dual specificity mitogen-activated protein kinase kinase 4 1
32971426 10.1016/j.ejmech.2020.112836 Maternal embryonic leucine zipper kinase 1

Data from ChEMBL 36 via Core Engine