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Compound Detail

CHEMBL4210442

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O=C(/C(=C/c1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1)N1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210442
Phase Preclinical
Structure Type MOL
InChI Key HSEOQWLDICCHFK-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 -1.49

Activity Summary

IC50 3 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.66 4.5333 21900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 21900.0 nM 4.66 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29499485
BV-2 IC50 = 26900.0 nM 4.57 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29499485
BV-2 IC50 = 43100.0 nM 4.37 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