Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4868687

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4868687
Phase Preclinical
Structure Type MOL
InChI Key WBTOVOOOKUVTED-MFOYZWKCSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

288.2
MW (Da)
2.07
ALogP
5
HBA
1
HBD
67.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11F3N2O3
MW 288.23
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.98

Activity Summary

IC50 6 meas. best 7.79
Ki 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase
CHEMBL3383
 Ki 7.85 7.85 14.0 1
Liver carboxylesterase 1
CHEMBL2265
 IC50 7.79 7.79 16.3 1
Liver carboxylesterase
CHEMBL3383
 IC50 7.56 7.56 27.8 1
Cocaine esterase
CHEMBL3180
 IC50 6.71 6.71 193.3 1
Acetylcholinesterase
CHEMBL220
 Ki 5.0 5.0 10100.0 1
No relevant target
CHEMBL2362975
 IC50 4.67 4.67 21200.0 1
Acetylcholinesterase
CHEMBL220
 IC50 4.55 4.55 28300.0 1
Cholinesterase
CHEMBL5763
 Ki 4.54 4.54 29200.0 1
Cholinesterase
CHEMBL5763
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase Ki = 14.0 nM 7.85 Competitive inhibition of porcine liver carboxylesterase by double reciprocal Li... 33831780
Liver carboxylesterase 1 IC50 = 16.33 nM 7.79 Inhibition of human recombinant CES1 expressed in baculovirus infected BTI insec... 33831780
Liver carboxylesterase IC50 = 27.8 nM 7.56 Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubat... 33831780
Cocaine esterase IC50 = 193.34 nM 6.71 Inhibition of human recombinant CES2 expressed in mouse NSO cells using 4-NPA as... 33831780
Acetylcholinesterase Ki = 10100.0 nM 5.0 Competitive inhibition of human erythrocyte AChE by double reciprocal Lineweaver... 33831780
No relevant target IC50 = 21200.0 nM 4.67 Antioxidant activity assessed as decrease in ABTS radical cation scavenging acti... 33831780
Acetylcholinesterase IC50 = 28300.0 nM 4.55 Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... 33831780
Cholinesterase Ki = 29200.0 nM 4.54 Competitive inhibition of equine serum BuChE by double reciprocal Lineweaver-Bur... 33831780
Cholinesterase IC50 = 33000.0 nM 4.48 Inhibition of equine serum BuChE using butyrylcholine iodide as substrate preinc... 33831780

Literature References

PubMed DOI Target Context # Activities
33831780 10.1016/j.ejmech.2021.113385 Liver carboxylesterase 4
33831780 10.1016/j.ejmech.2021.113385 Acetylcholinesterase 3
33831780 10.1016/j.ejmech.2021.113385 Cholinesterase 3
33831780 10.1016/j.ejmech.2021.113385 No relevant target 2
33831780 10.1016/j.ejmech.2021.113385 Liver carboxylesterase 1 1
33831780 10.1016/j.ejmech.2021.113385 Cocaine esterase 1
33831780 10.1016/j.ejmech.2021.113385 Unchecked 1

Data from ChEMBL 36 via Core Engine