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Compound Detail

CHEMBL4215895

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O=C(/C(=C/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1)N1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215895
Phase Preclinical
Structure Type MOL
InChI Key FPEOWZPHZJGGSE-RBPBNGIGSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
4.94
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.40
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 C26H23F3N4O
MW 464.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.09

Activity Summary

IC50 7 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 6.3 5.96 500.0 6
Amyloid-beta precursor protein
CHEMBL2487
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 500.0 nM 6.3 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29499485
BV-2 IC50 = 500.0 nM 6.3 Antiinflammatory activity in LPS-stimulated mouse BV-2 cells assessed as inhibit... 35931005
BV-2 IC50 = 1000.0 nM 6.0 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29499485
BV-2 IC50 = 1000.0 nM 6.0 Antiinflammatory activity in LPS-stimulated mouse BV-2 cells assessed as inhibit... 35931005
BV-2 IC50 = 2600.0 nM 5.58 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29499485
BV-2 IC50 = 2600.0 nM 5.58 Antiinflammatory activity in LPS-stimulated mouse BV-2 cells assessed as inhibit... 35931005
Amyloid-beta precursor protein IC50 = 5000.0 nM 5.3 Inhibition of Amyloid-beta (unknown origin) (1 to 42 residues) 37722288

Literature References

PubMed DOI Target Context # Activities
29499485 10.1016/j.ejmech.2018.02.063 BV-2 4
35931005 10.1016/j.ejmech.2022.114597 BV-2 3
29499485 10.1016/j.ejmech.2018.02.063 No relevant target 1
29499485 10.1016/j.ejmech.2018.02.063 NF-kappa-B inhibitor alpha 1
29499485 10.1016/j.ejmech.2018.02.063 Transcription factor p65 1
29499485 10.1016/j.ejmech.2018.02.063 Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 1
29499485 10.1016/j.ejmech.2018.02.063 Unchecked 1
29499485 10.1016/j.ejmech.2018.02.063 MAP kinase p38 1
37722288 10.1016/j.ejmech.2023.115817 Unchecked 1
37722288 10.1016/j.ejmech.2023.115817 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine