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Compound Detail

CHEMBL2397308

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Cc1ccc(C(=O)N(CC(=O)Nc2ncc(-c3ccc(N)cc3)s2)Cc2ccccc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397308
Phase Preclinical
Structure Type MOL
InChI Key MZTTVVHNFDPGBY-UHFFFAOYSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
4.38
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.40
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 C25H23N5O2S
MW 457.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.83

Activity Summary

EC50 9 meas. best 6.31
IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus B5
CHEMBL612467
 EC50 6.31 6.31 490.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.23 6.14 590.0 2
rhinovirus A45
CHEMBL612464
 EC50 6.14 6.14 720.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.03 6.03 945.0 1
rhinovirus B14
CHEMBL613759
 EC50 5.97 5.97 1080.0 1
rhinovirus A89
CHEMBL613756
 EC50 5.96 5.96 1100.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 5.91 5.91 1240.0 1
rhinovirus A16
CHEMBL613769
 EC50 5.91 5.91 1230.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus B5 EC50 = 490.0 nM 6.31 Antiviral activity against Human rhinovirus 5 assessed as protection against vir... 23726345
NON-PROTEIN TARGET EC50 = 590.0 nM 6.23 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus A45 EC50 = 720.0 nM 6.14 Antiviral activity against Human rhinovirus 45 assessed as protection against vi... 23726345
NON-PROTEIN TARGET EC50 = 890.0 nM 6.05 Antiviral activity against Human rhinovirus 54 assessed as protection against vi... 23726345
rhinovirus A2 EC50 = 945.0 nM 6.03 Antiviral activity against Human rhinovirus 2 assessed as protection against vir... 23726345
rhinovirus B14 EC50 = 1080.0 nM 5.97 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
rhinovirus A89 EC50 = 1100.0 nM 5.96 Antiviral activity against Human rhinovirus 89 assessed as protection against vi... 23726345
Human rhinovirus 1A EC50 = 1240.0 nM 5.91 Antiviral activity against Human rhinovirus 1A assessed as protection against vi... 23726345
rhinovirus A16 EC50 = 1230.0 nM 5.91 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
Cytochrome P450 3A4 IC50 = 15000.0 nM 4.82 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 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