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Compound Detail

CHEMBL2397312

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

Basic Information

ChEMBL ID CHEMBL2397312
Phase Preclinical
Structure Type MOL
InChI Key IIFUCWPNUMIYRT-UHFFFAOYSA-N
10
Targets
11
Activities
2
Assay Types
5
PK Parameters
16
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 9 meas. best 7.2
IC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 7.46 7.46 35.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.2 6.85 63.0 2
rhinovirus B5
CHEMBL612467
 EC50 6.75 6.75 180.0 1
rhinovirus A89
CHEMBL613756
 EC50 6.43 6.43 370.0 1
rhinovirus A45
CHEMBL612464
 EC50 6.41 6.41 390.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.41 6.41 390.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 6.41 6.41 390.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.35 6.35 450.0 1
rhinovirus A16
CHEMBL613769
 EC50 6.35 6.35 450.0 1
Unchecked
CHEMBL612545
 IC50 5.55 5.55 2800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3340.29 ng.hr.mL-1 Rattus norvegicus
CL 40.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1900.0 nM Rattus norvegicus
F 160.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 35.0 nM 7.46 Inhibition of PI4K3beta (unknown origin) 23726345
NON-PROTEIN TARGET EC50 = 63.0 nM 7.2 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus B5 EC50 = 180.0 nM 6.75 Antiviral activity against Human rhinovirus 5 assessed as protection against vir... 23726345
NON-PROTEIN TARGET EC50 = 320.0 nM 6.5 Antiviral activity against Human rhinovirus 54 assessed as protection against vi... 23726345
rhinovirus A89 EC50 = 370.0 nM 6.43 Antiviral activity against Human rhinovirus 89 assessed as protection against vi... 23726345
rhinovirus A45 EC50 = 390.0 nM 6.41 Antiviral activity against Human rhinovirus 45 assessed as protection against vi... 23726345
rhinovirus A2 EC50 = 390.0 nM 6.41 Antiviral activity against Human rhinovirus 2 assessed as protection against vir... 23726345
Human rhinovirus 1A EC50 = 390.0 nM 6.41 Antiviral activity against Human rhinovirus 1A assessed as protection against vi... 23726345
rhinovirus A16 EC50 = 450.0 nM 6.35 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
rhinovirus B14 EC50 = 450.0 nM 6.35 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
Unchecked IC50 = 2800.0 nM 5.55 Inhibition of PI4K3alpha (unknown origin) 23726345

Literature References

PubMed DOI Target Context # Activities
23726345 10.1016/j.bmcl.2013.04.077 Rattus norvegicus 5
23726345 10.1016/j.bmcl.2013.04.077 No relevant target 3
23726345 10.1016/j.bmcl.2013.04.077 NON-PROTEIN TARGET 2
23726345 10.1016/j.bmcl.2013.04.077 Unchecked 1
23726345 10.1016/j.bmcl.2013.04.077 Phosphatidylinositol 4-kinase beta 1
23726345 10.1016/j.bmcl.2013.04.077 Cytochrome P450 3A4 1
23726345 10.1016/j.bmcl.2013.04.077 Liver microsomes 1
23726345 10.1016/j.bmcl.2013.04.077 Caco-2 1
23726345 10.1016/j.bmcl.2013.04.077 ADMET 1
23726345 10.1016/j.bmcl.2013.04.077 rhinovirus B5 1
23726345 10.1016/j.bmcl.2013.04.077 rhinovirus A45 1
23726345 10.1016/j.bmcl.2013.04.077 rhinovirus A89 1
23726345 10.1016/j.bmcl.2013.04.077 rhinovirus A2 1
23726345 10.1016/j.bmcl.2013.04.077 Human rhinovirus 1A 1
23726345 10.1016/j.bmcl.2013.04.077 rhinovirus A16 1
23726345 10.1016/j.bmcl.2013.04.077 rhinovirus B14 1

Data from ChEMBL 36 via Core Engine