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Compound Detail

CHEMBL4205571

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O=C(/C(=C/c1cccc(Cl)c1)c1cccc(C(F)(F)F)c1)N1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205571
Phase Preclinical
Structure Type MOL
InChI Key HZJIUZGZNZNBDK-RCCKNPSSSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

472.9
MW (Da)
5.04
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20ClF3N4O
MW 472.90
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.82 4.6067 15200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 15200.0 nM 4.82 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29499485
BV-2 IC50 = 26700.0 nM 4.57 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29499485
BV-2 IC50 = 37200.0 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