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Compound Detail

CHEMBL3883584

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O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(F)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3883584
Phase Preclinical
Structure Type MOL
InChI Key WBLAAOYAEKZCRC-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
5.80
ALogP
3
HBA
2
HBD
53.5
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 C25H21F4N3O
MW 455.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

IC50 5 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 4.3 4.3 49540.0 1
Cholinesterase
CHEMBL5763
 IC50 4.28 4.28 52380.0 1
No relevant target
CHEMBL2362975
 IC50 4.05 4.05 88280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 49540.0 nM 4.3 Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a... 27592396
Cholinesterase IC50 = 52380.0 nM 4.28 Inhibition of horse serum butyrylcholinesterase by Ellman's method 27592396
No relevant target IC50 = 88280.0 nM 4.05 Antioxidant activity assessed as DPPH free radical scavenging activity after 2 h... 27592396
No relevant target IC50 = 88480.0 nM 4.05 Antioxidant activity assessed as ABTS radical scavenging activity by spectrophot... 27592396

Literature References

PubMed DOI Target Context # Activities
27592396 10.1016/j.ejmech.2016.08.037 No relevant target 4
27592396 10.1016/j.ejmech.2016.08.037 NON-PROTEIN TARGET 2
27592396 10.1016/j.ejmech.2016.08.037 Acetylcholinesterase 1
27592396 10.1016/j.ejmech.2016.08.037 Cholinesterase 1

Data from ChEMBL 36 via Core Engine