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Compound Detail

CHEMBL2397307

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CC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)Nc1ncc(-c2ccc(N)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397307
Phase Preclinical
Structure Type MOL
InChI Key CJQUPESWNTXRJX-MOPGFXCFSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.08
ALogP
5
HBA
2
HBD
88.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O2S
MW 406.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

EC50 9 meas. best 6.89
IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.89 6.645 130.0 2
rhinovirus B14
CHEMBL613759
 EC50 6.66 6.66 220.0 1
rhinovirus A45
CHEMBL612464
 EC50 6.37 6.37 430.0 1
rhinovirus B5
CHEMBL612467
 EC50 6.27 6.27 535.0 1
rhinovirus A89
CHEMBL613756
 EC50 6.05 6.05 890.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.04 6.04 915.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.01 6.01 980.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 5.92 5.92 1200.0 1
rhinovirus A16
CHEMBL613769
 EC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 130.0 nM 6.89 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus B14 EC50 = 220.0 nM 6.66 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
NON-PROTEIN TARGET EC50 = 395.0 nM 6.4 Antiviral activity against Human rhinovirus 54 assessed as protection against vi... 23726345
rhinovirus A45 EC50 = 430.0 nM 6.37 Antiviral activity against Human rhinovirus 45 assessed as protection against vi... 23726345
rhinovirus B5 EC50 = 535.0 nM 6.27 Antiviral activity against Human rhinovirus 5 assessed as protection against vir... 23726345
rhinovirus A89 EC50 = 890.0 nM 6.05 Antiviral activity against Human rhinovirus 89 assessed as protection against vi... 23726345
rhinovirus A2 EC50 = 915.0 nM 6.04 Antiviral activity against Human rhinovirus 2 assessed as protection against vir... 23726345
Cytochrome P450 3A4 IC50 = 980.0 nM 6.01 Inhibition of CYP3A4 (unknown origin) 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 = 1400.0 nM 5.85 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 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 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