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Compound Detail

CHEMBL2397311

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Cc1nc(NC(=O)C2(C)CCCCC2)sc1-c1ccc(N)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397311
Phase Preclinical
Structure Type MOL
InChI Key HFFDHCIWKMSYST-UHFFFAOYSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.00
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.89
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 C17H22N4OS
MW 330.46
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.73

Activity Summary

EC50 8 meas. best 7.08
IC50 3 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 7.4 7.4 40.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.08 6.855 84.0 2
rhinovirus B5
CHEMBL612467
 EC50 6.89 6.89 130.0 1
rhinovirus A16
CHEMBL613769
 EC50 6.84 6.84 145.0 1
rhinovirus A89
CHEMBL613756
 EC50 6.72 6.72 190.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.49 6.49 325.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.47 6.47 335.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 6.47 6.47 340.0 1
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 40.0 nM 7.4 Inhibition of PI4K3beta (unknown origin) 23726345
NON-PROTEIN TARGET EC50 = 84.0 nM 7.08 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus B5 EC50 = 130.0 nM 6.89 Antiviral activity against Human rhinovirus 5 assessed as protection against vir... 23726345
rhinovirus A16 EC50 = 145.0 nM 6.84 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
rhinovirus A89 EC50 = 190.0 nM 6.72 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 = 325.0 nM 6.49 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
rhinovirus A2 EC50 = 335.0 nM 6.47 Antiviral activity against Human rhinovirus 2 assessed as protection against vir... 23726345
Human rhinovirus 1A EC50 = 340.0 nM 6.47 Antiviral activity against Human rhinovirus 1A assessed as protection against vi... 23726345
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of PI4K3alpha (unknown origin) 23726345
Cytochrome P450 3A4 IC50 = 17000.0 nM 4.77 Inhibition of CYP3A4 (unknown origin) 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 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