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

CHEMBL2397305

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)CN(Cc2ccccc2)C(=O)c2ccncc2)sc1-c1ccc(N)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397305
Phase Preclinical
Structure Type MOL
InChI Key BLLVQWSTMVRWIG-UHFFFAOYSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
3.77
ALogP
7
HBA
2
HBD
114.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N6O2S
MW 458.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.60

Activity Summary

EC50 8 meas. best 6.58
IC50 2 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.58 6.49 260.0 2
rhinovirus A16
CHEMBL613769
 EC50 6.54 6.54 290.0 1
rhinovirus A45
CHEMBL612464
 EC50 6.46 6.46 350.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.39 6.39 410.0 1
rhinovirus B5
CHEMBL612467
 EC50 6.37 6.37 430.0 1
rhinovirus A89
CHEMBL613756
 EC50 6.21 6.21 610.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.15 6.15 710.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 6.02 6.02 960.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 260.0 nM 6.58 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus A16 EC50 = 290.0 nM 6.54 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
rhinovirus A45 EC50 = 350.0 nM 6.46 Antiviral activity against Human rhinovirus 45 assessed as protection against vi... 23726345
NON-PROTEIN TARGET EC50 = 400.0 nM 6.4 Antiviral activity against Human rhinovirus 54 assessed as protection against vi... 23726345
rhinovirus B14 EC50 = 410.0 nM 6.39 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
rhinovirus B5 EC50 = 430.0 nM 6.37 Antiviral activity against Human rhinovirus 5 assessed as protection against vir... 23726345
rhinovirus A89 EC50 = 610.0 nM 6.21 Antiviral activity against Human rhinovirus 89 assessed as protection against vi... 23726345
Cytochrome P450 3A4 IC50 = 710.0 nM 6.15 Inhibition of CYP3A4 (unknown origin) 23726345
Human rhinovirus 1A EC50 = 960.0 nM 6.02 Antiviral activity against Human rhinovirus 1A assessed as protection against vi... 23726345
Cytochrome P450 2D6 IC50 = 4300.0 nM 5.37 Inhibition of CYP2D6 (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 Cytochrome P450 3A4 1
23726345 10.1016/j.bmcl.2013.04.077 Cytochrome P450 2D6 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 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