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Compound Detail

CHEMBL2397304

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Nc1ccc(-c2cnc(NC(=O)CN(Cc3ccccc3)C(=O)c3ccncc3)s2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397304
Phase Preclinical
Structure Type MOL
InChI Key UQGXIBZKHFGPLN-UHFFFAOYSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.46
ALogP
7
HBA
2
HBD
114.1
PSA (Ų)
0.45
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 C23H20N6O2S
MW 444.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.53

Activity Summary

EC50 9 meas. best 6.55
IC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.55 6.535 280.0 2
rhinovirus A2
CHEMBL612678
 EC50 6.29 6.29 510.0 1
rhinovirus B5
CHEMBL612467
 EC50 6.22 6.22 600.0 1
rhinovirus A45
CHEMBL612464
 EC50 6.2 6.2 630.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 5.92 5.92 1200.0 1
rhinovirus A16
CHEMBL613769
 EC50 5.87 5.87 1350.0 1
rhinovirus B14
CHEMBL613759
 EC50 5.78 5.78 1650.0 1
rhinovirus A89
CHEMBL613756
 EC50 5.77 5.77 1700.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.75 5.75 1800.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 280.0 nM 6.55 Antiviral activity against Human rhinovirus 54 assessed as protection against vi... 23726345
NON-PROTEIN TARGET EC50 = 300.0 nM 6.52 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus A2 EC50 = 510.0 nM 6.29 Antiviral activity against Human rhinovirus 2 assessed as protection against vir... 23726345
rhinovirus B5 EC50 = 600.0 nM 6.22 Antiviral activity against Human rhinovirus 5 assessed as protection against vir... 23726345
rhinovirus A45 EC50 = 630.0 nM 6.2 Antiviral activity against Human rhinovirus 45 assessed as protection against vi... 23726345
Human rhinovirus 1A EC50 = 1200.0 nM 5.92 Antiviral activity against Human rhinovirus 1A assessed as protection against vi... 23726345
rhinovirus A16 EC50 = 1350.0 nM 5.87 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
rhinovirus B14 EC50 = 1650.0 nM 5.78 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
rhinovirus A89 EC50 = 1700.0 nM 5.77 Antiviral activity against Human rhinovirus 89 assessed as protection against vi... 23726345
Cytochrome P450 3A4 IC50 = 1800.0 nM 5.75 Inhibition of CYP3A4 (unknown origin) 23726345
Cytochrome P450 2D6 IC50 = 2600.0 nM 5.58 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 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