Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2397313

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nc(NC(=O)Cc2nc(-c3ccccc3)c(C)o2)sc1-c1ccc(N)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397313
Phase Preclinical
Structure Type MOL
InChI Key PTNNLDBOIACISQ-UHFFFAOYSA-N
11
Targets
12
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.24
ALogP
7
HBA
2
HBD
106.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O2S
MW 405.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

EC50 9 meas. best 6.72
IC50 3 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 7.17 7.17 67.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.72 6.545 190.0 2
rhinovirus A45
CHEMBL612464
 EC50 6.5 6.5 320.0 1
rhinovirus A89
CHEMBL613756
 EC50 6.48 6.48 330.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 6.44 6.44 360.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.37 6.37 430.0 1
rhinovirus B5
CHEMBL612467
 EC50 6.31 6.31 490.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.14 6.14 730.0 1
rhinovirus A16
CHEMBL613769
 EC50 6.1 6.1 795.0 1
Unchecked
CHEMBL612545
 IC50 5.35 5.35 4500.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 67.0 nM 7.17 Inhibition of PI4K3beta (unknown origin) 23726345
NON-PROTEIN TARGET EC50 = 190.0 nM 6.72 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus A45 EC50 = 320.0 nM 6.5 Antiviral activity against Human rhinovirus 45 assessed as protection against vi... 23726345
rhinovirus A89 EC50 = 330.0 nM 6.48 Antiviral activity against Human rhinovirus 89 assessed as protection against vi... 23726345
Human rhinovirus 1A EC50 = 360.0 nM 6.44 Antiviral activity against Human rhinovirus 1A assessed as protection against vi... 23726345
NON-PROTEIN TARGET EC50 = 430.0 nM 6.37 Antiviral activity against Human rhinovirus 54 assessed as protection against vi... 23726345
rhinovirus A2 EC50 = 430.0 nM 6.37 Antiviral activity against Human rhinovirus 2 assessed as protection against vir... 23726345
rhinovirus B5 EC50 = 490.0 nM 6.31 Antiviral activity against Human rhinovirus 5 assessed as protection against vir... 23726345
rhinovirus B14 EC50 = 730.0 nM 6.14 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
rhinovirus A16 EC50 = 795.0 nM 6.1 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
Unchecked IC50 = 4500.0 nM 5.35 Inhibition of PI4K3alpha (unknown origin) 23726345
Cytochrome P450 3A4 IC50 = 7700.0 nM 5.11 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 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