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Compound Detail

CHEMBL4203687

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COc1ccc(O)c(/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2ccc(F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203687
Phase Preclinical
Structure Type MOL
InChI Key JJSHEORRJBGRBT-LTGZKZEYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.22
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23FN4O3
MW 434.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.33 4.33 46800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 46800.0 nM 4.33 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29499485

Literature References

PubMed DOI Target Context # Activities
29499485 10.1016/j.ejmech.2018.02.063 BV-2 3
29499485 10.1016/j.ejmech.2018.02.063 No relevant target 1

Data from ChEMBL 36 via Core Engine