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Compound Detail

CHEMBL4203166

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O=C(/C(=C/c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203166
Phase Preclinical
Structure Type MOL
InChI Key DBGCJIHNWHPSFF-LTGZKZEYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
3.64
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F2N4O
MW 406.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.59 4.51 25700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 25700.0 nM 4.59 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29499485
BV-2 IC50 = 37500.0 nM 4.43 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