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Compound Detail

CHEMBL3884157

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O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(C(F)(F)F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884157
Phase Preclinical
Structure Type MOL
InChI Key IPRSNMLWTNXASL-UHFFFAOYSA-N
2
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 -0.93

Activity Summary

IC50 5 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.39 4.2467 41080.0 3
Acetylcholinesterase
CHEMBL4078
 IC50 4.04 4.04 90060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 41080.0 nM 4.39 Antioxidant activity assessed as inhibition of beta carotene/ linoleic acid pero... 27592396
No relevant target IC50 = 63480.0 nM 4.2 Antioxidant activity assessed as ABTS radical scavenging activity by spectrophot... 27592396
No relevant target IC50 = 70170.0 nM 4.15 Antioxidant activity assessed as DPPH free radical scavenging activity after 2 h... 27592396
Acetylcholinesterase IC50 = 90060.0 nM 4.04 Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a... 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