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Compound Detail

CHEMBL2397310

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Cc1nc(NC(=O)[C@H]2CC[C@@H](C(F)(F)F)CC2)sc1-c1ccc(N)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397310
Phase Preclinical
Structure Type MOL
InChI Key COAOLJMLZGYFOT-KLPPZKSPSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
4.40
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F3N4OS
MW 384.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.34

Activity Summary

EC50 9 meas. best 6.9
IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 7.28 7.28 53.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.9 6.765 125.0 2
rhinovirus A45
CHEMBL612464
 EC50 6.87 6.87 135.0 1
rhinovirus A16
CHEMBL613769
 EC50 6.85 6.85 140.0 1
rhinovirus B5
CHEMBL612467
 EC50 6.84 6.84 145.0 1
rhinovirus A89
CHEMBL613756
 EC50 6.7 6.7 200.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.54 6.54 290.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.53 6.53 295.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 53.0 nM 7.28 Inhibition of PI4K3beta (unknown origin) 23726345
NON-PROTEIN TARGET EC50 = 125.0 nM 6.9 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus A45 EC50 = 135.0 nM 6.87 Antiviral activity against Human rhinovirus 45 assessed as protection against vi... 23726345
rhinovirus A16 EC50 = 140.0 nM 6.85 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
rhinovirus B5 EC50 = 145.0 nM 6.84 Antiviral activity against Human rhinovirus 5 assessed as protection against vir... 23726345
rhinovirus A89 EC50 = 200.0 nM 6.7 Antiviral activity against Human rhinovirus 89 assessed as protection against vi... 23726345
NON-PROTEIN TARGET EC50 = 235.0 nM 6.63 Antiviral activity against Human rhinovirus 54 assessed as protection against vi... 23726345
rhinovirus B14 EC50 = 290.0 nM 6.54 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
rhinovirus A2 EC50 = 295.0 nM 6.53 Antiviral activity against Human rhinovirus 2 assessed as protection against vir... 23726345
Human rhinovirus 1A EC50 = 300.0 nM 6.52 Antiviral activity against Human rhinovirus 1A assessed as protection against vi... 23726345

Literature References

PubMed DOI Target Context # Activities
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