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Compound Detail

CHEMBL2397306

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Cc1nc(NC(=O)CN2C(=O)OC[C@H]2C(C)C)sc1-c1ccc(N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397306
Phase Preclinical
Structure Type MOL
InChI Key JJSJJDRYTQMCBL-AWEZNQCLSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
3.12
ALogP
6
HBA
2
HBD
97.5
PSA (Ų)
0.78
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 C18H22N4O3S
MW 374.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.22

Activity Summary

EC50 9 meas. best 6.85
IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.85 6.565 140.0 2
rhinovirus A45
CHEMBL612464
 EC50 6.44 6.44 360.0 1
rhinovirus B5
CHEMBL612467
 EC50 6.37 6.37 430.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.33 6.33 470.0 1
rhinovirus A89
CHEMBL613756
 EC50 6.17 6.17 680.0 1
rhinovirus A16
CHEMBL613769
 EC50 6.04 6.04 905.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 6.03 6.03 930.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.0 6.0 990.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 140.0 nM 6.85 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus A45 EC50 = 360.0 nM 6.44 Antiviral activity against Human rhinovirus 45 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 A2 EC50 = 470.0 nM 6.33 Antiviral activity against Human rhinovirus 2 assessed as protection against vir... 23726345
NON-PROTEIN TARGET EC50 = 530.0 nM 6.28 Antiviral activity against Human rhinovirus 54 assessed as protection against vi... 23726345
rhinovirus A89 EC50 = 680.0 nM 6.17 Antiviral activity against Human rhinovirus 89 assessed as protection against vi... 23726345
rhinovirus A16 EC50 = 905.0 nM 6.04 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
Human rhinovirus 1A EC50 = 930.0 nM 6.03 Antiviral activity against Human rhinovirus 1A assessed as protection against vi... 23726345
rhinovirus B14 EC50 = 990.0 nM 6.0 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
Cytochrome P450 2D6 IC50 = 25000.0 nM 4.6 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