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Compound Detail

CHEMBL2397314

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Cc1nc(NC(=O)[C@H](C)CC(F)(F)F)sc1-c1ccc(N)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397314
Phase Preclinical
Structure Type MOL
InChI Key IIFUCWPNUMIYRT-SSDOTTSWSA-N
11
Targets
13
Activities
2
Assay Types
7
PK Parameters
18
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.62
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15F3N4OS
MW 344.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.07

Activity Summary

EC50 10 meas. best 6.94
IC50 3 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus A16
CHEMBL613769
 EC50 6.94 6.43 115.0 2
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 6.65 6.65 225.0 1
Human rhinovirus sp.
CHEMBL612470
 EC50 6.58 6.58 260.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.51 6.255 310.0 2
Coxsackievirus B4
CHEMBL612320
 EC50 6.42 6.42 380.0 1
Echovirus
CHEMBL612353
 EC50 6.35 6.35 450.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.96 5.96 1100.0 1
Coxsackievirus B3
CHEMBL613554
 EC50 5.96 5.96 1100.0 1
Enterovirus A71
CHEMBL612436
 EC50 5.89 5.89 1300.0 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 IC50 5.54 5.54 2900.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 IC50 5.01 5.01 9700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 60607.36 ng.hr.mL-1 Mus musculus
AUC 15151.84 ng.hr.mL-1 Mus musculus
AUC 929.77 ng.hr.mL-1 Mus musculus
CL 91.0 mL.min-1.kg-1 Mus musculus
Cmax 55000.0 nM Mus musculus
Cmax 18000.0 nM Mus musculus
Cmax 1800.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus A16 EC50 = 115.0 nM 6.94 Antiviral activity against Human rhinovirus A16 assessed as inhibition of viral ... 23726345
Phosphatidylinositol 4-kinase beta IC50 = 225.0 nM 6.65 Inhibition of PI4K3beta (unknown origin) 23726345
Human rhinovirus sp. EC50 = 260.0 nM 6.58 Antiviral activity against Human rhinovirus C15 assessed as inhibition of viral ... 23726345
rhinovirus B14 EC50 = 310.0 nM 6.51 Antiviral activity against Human rhinovirus B14 assessed as inhibition of viral ... 23726345
Coxsackievirus B4 EC50 = 380.0 nM 6.42 Antiviral activity against Human coxsackievirus B4 assessed as protection agains... 23726345
Echovirus EC50 = 450.0 nM 6.35 Antiviral activity against Echovirus assessed as protection against virus-induce... 23726345
rhinovirus B14 EC50 = 995.0 nM 6.0 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
Coxsackievirus B3 EC50 = 1100.0 nM 5.96 Antiviral activity against Human coxsackievirus B3 assessed as protection agains... 23726345
NON-PROTEIN TARGET EC50 = 1100.0 nM 5.96 Antiviral activity against Poliovirus assessed as protection against virus-induc... 23726345
rhinovirus A16 EC50 = 1200.0 nM 5.92 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
Enterovirus A71 EC50 = 1300.0 nM 5.89 Antiviral activity against Human enterovirus 71 assessed as protection against v... 23726345
Serine/threonine-protein kinase 17A IC50 = 2900.0 nM 5.54 Inhibition of STK17A (unknown origin) 23726345
Mitogen-activated protein kinase kinase kinase kinase 2 IC50 = 9700.0 nM 5.01 Inhibition of MAP4K2 (unknown origin) 23726345

Literature References

PubMed DOI Target Context # Activities
23726345 10.1016/j.bmcl.2013.04.077 Mus musculus 7
23726345 10.1016/j.bmcl.2013.04.077 No relevant target 3
23726345 10.1016/j.bmcl.2013.04.077 rhinovirus B14 2
23726345 10.1016/j.bmcl.2013.04.077 rhinovirus A16 2
23726345 10.1016/j.bmcl.2013.04.077 ADMET 1
23726345 10.1016/j.bmcl.2013.04.077 Caco-2 1
23726345 10.1016/j.bmcl.2013.04.077 Liver microsomes 1
23726345 10.1016/j.bmcl.2013.04.077 Cytochrome P450 3A4 1
23726345 10.1016/j.bmcl.2013.04.077 Phosphatidylinositol 4-kinase beta 1
23726345 10.1016/j.bmcl.2013.04.077 Unchecked 1
23726345 10.1016/j.bmcl.2013.04.077 Human rhinovirus sp. 1
23726345 10.1016/j.bmcl.2013.04.077 Enterovirus A71 1
23726345 10.1016/j.bmcl.2013.04.077 Echovirus 1
23726345 10.1016/j.bmcl.2013.04.077 NON-PROTEIN TARGET 1
23726345 10.1016/j.bmcl.2013.04.077 Coxsackievirus B4 1
23726345 10.1016/j.bmcl.2013.04.077 Coxsackievirus B3 1
23726345 10.1016/j.bmcl.2013.04.077 Serine/threonine-protein kinase 17A 1
23726345 10.1016/j.bmcl.2013.04.077 Mitogen-activated protein kinase kinase kinase kinase 2 1

Data from ChEMBL 36 via Core Engine