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Compound Detail

CHEMBL226970

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COc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226970
Phase Preclinical
Structure Type MOL
InChI Key RCWHVQVJHLZELL-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

267.2
MW (Da)
2.72
ALogP
4
HBA
1
HBD
71.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8F3N3O
MW 267.21
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.17

Activity Summary

EC50 5 meas. best 6.2
IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.2 6.2 630.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 6.16 6.16 690.0 1
Unchecked
CHEMBL612545
 EC50 5.72 5.6567 1900.0 3
Sulfonylurea receptor 1, Kir6.2
CHEMBL2096972
 EC50 4.82 4.82 15000.0 1
Unchecked
CHEMBL612545
 IC50 4.6 4.6 25000.0 1
Cholinesterase
CHEMBL5763
 IC50 4.51 4.51 30680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 630.0 nM 6.2 Antiviral activity against HIV1 Brazilian isolate 93BR021 infected in PHA-stimul... 18625767
Acetylcholinesterase IC50 = 690.0 nM 6.16 Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acet... 26212777
Unchecked EC50 = 1900.0 nM 5.72 Inhibition of HIV1 Rev-Rev response element-mediated p24 antigen production expr... 18625767
Unchecked EC50 = 2240.0 nM 5.65 Inhibition of HIV1 Rev expressed in human HeLa cells co-expressing renilla lucif... 18625767
Unchecked EC50 = 2500.0 nM 5.6 Inhibition of HIV1 Rev expressed in african green monkey 5BD.1 cells assessed as... 18625767
Sulfonylurea receptor 1, Kir6.2 EC50 = 15000.0 nM 4.82 Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repo... 17425298
Unchecked IC50 = 25000.0 nM 4.6 Inhibition of insulin release from rat INS-1E cells 17425298
Cholinesterase IC50 = 30680.0 nM 4.51 Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholi... 26212777

Literature References

PubMed DOI Target Context # Activities
18625767 10.1128/aac.00274-08 Human immunodeficiency virus 1 10
18625767 10.1128/aac.00274-08 Unchecked 8
17425298 10.1021/jm061440p Sulfonylurea receptor 1, Kir6.2 2
26212777 10.1016/j.bmcl.2015.07.026 Cholinesterase 2
26212777 10.1016/j.bmcl.2015.07.026 Acetylcholinesterase 2
17425298 10.1021/jm061440p Unchecked 1
18625767 10.1128/aac.00274-08 ADMET 1
18625767 10.1128/aac.00274-08 MT4 1
18625767 10.1128/aac.00274-08 U1 1

Data from ChEMBL 36 via Core Engine