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Compound Detail

CHEMBL3764377

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O=C(O)CN(Cc1cccc(-c2ccccc2OC(F)(F)F)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764377
Phase Preclinical
Structure Type MOL
InChI Key UJIVGLYKHVAGFS-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

531.5
MW (Da)
5.13
ALogP
5
HBA
1
HBD
93.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F5NO6S
MW 531.46
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.47

Activity Summary

IC50 7 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Diacylglycerol lipase-alpha
CHEMBL5545
 IC50 7.77 7.495 17.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.96 4.96 11000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.52 4.52 30000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.4 4.4 40000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.4 4.4 40000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Diacylglycerol lipase-alpha IC50 = 17.0 nM 7.77 Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK2... 26917221
Diacylglycerol lipase-alpha IC50 = 60.0 nM 7.22 Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK2... 26917221
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11000.0 nM 4.96 Inhibition of human ERG expressed in HEK293 cells by thallium flux assay 26917221
Cytochrome P450 3A4 IC50 = 30000.0 nM 4.52 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 26917221
Cytochrome P450 2C19 IC50 = 40000.0 nM 4.4 Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra... 26917221
Cytochrome P450 2C9 IC50 = 40000.0 nM 4.4 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate inc... 26917221
Cytochrome P450 2D6 IC50 = 40000.0 nM 4.4 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 26917221

Literature References

PubMed DOI Target Context # Activities
26917221 10.1016/j.bmc.2016.02.006 Diacylglycerol lipase-alpha 3
26917221 10.1016/j.bmc.2016.02.006 ADMET 2
26917221 10.1016/j.bmc.2016.02.006 Liver microsome 2
26917221 10.1016/j.bmc.2016.02.006 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26917221 10.1016/j.bmc.2016.02.006 Cytochrome P450 2C19 1
26917221 10.1016/j.bmc.2016.02.006 Cytochrome P450 2C9 1
26917221 10.1016/j.bmc.2016.02.006 Cytochrome P450 2D6 1
26917221 10.1016/j.bmc.2016.02.006 Cytochrome P450 3A4 1
26917221 10.1016/j.bmc.2016.02.006 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine