Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4588896

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1cccc(-c2cnc(Nc3ccccc3F)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588896
Phase Preclinical
Structure Type MOL
InChI Key VGJMPWREFUKMAD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.92
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 C16H11FN2O3
MW 298.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.17

Activity Summary

EC50 2 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.99 5.895 1030.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 308.45 nM Mus musculus
F 16.0 % Mus musculus
F 15.6 % Mus musculus
T1/2 4.333 hr Homo sapiens
T1/2 1.667 hr Mus musculus
T1/2 4.323 hr Homo sapiens
T1/2 1.707 hr Mus musculus
T1/2 0.96 hr Mus musculus
T1/2 2.86 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1030.0 nM 5.99 Activation of NF-KappaB (unknown origin) expressed in SH-SY5Y cells co-transfect... 31857831
Unchecked EC50 = 1580.0 nM 5.8 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 ADMET 6
31857831 10.1021/acsmedchemlett.9b00504 ADMET 3
33139114 10.1016/j.ejmech.2020.112952 Unchecked 3
31857831 10.1021/acsmedchemlett.9b00504 Unchecked 2
31857831 10.1021/acsmedchemlett.9b00504 No relevant target 1
33139114 10.1016/j.ejmech.2020.112952 No relevant target 1

Data from ChEMBL 36 via Core Engine