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Compound Detail

CHEMBL2397309

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CO[C@H]1CC[C@@H](C(=O)Nc2nc(C)c(-c3ccc(N)nc3)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397309
Phase Preclinical
Structure Type MOL
InChI Key WNWFDHLMCZOQPH-BJHJDKERSA-N
8
Targets
9
Activities
2
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
3.24
ALogP
6
HBA
2
HBD
90.1
PSA (Ų)
0.89
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 C17H22N4O2S
MW 346.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.09

Activity Summary

EC50 8 meas. best 6.8
IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 7.66 7.66 22.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.8 6.62 160.0 2
rhinovirus A45
CHEMBL612464
 EC50 6.7 6.7 200.0 1
rhinovirus A16
CHEMBL613769
 EC50 6.54 6.54 285.0 1
rhinovirus A89
CHEMBL613756
 EC50 6.53 6.53 295.0 1
rhinovirus B14
CHEMBL613759
 EC50 6.3 6.3 500.0 1
Human rhinovirus 1A
CHEMBL613760
 EC50 6.17 6.17 680.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.15 6.15 710.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 918.12 ng.hr.mL-1 Rattus norvegicus
CL 70.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1500.0 nM Rattus norvegicus
F 77.0 % Rattus norvegicus
T1/2 0.38 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 22.0 nM 7.66 Inhibition of PI4K3beta (unknown origin) 23726345
NON-PROTEIN TARGET EC50 = 160.0 nM 6.8 Antiviral activity against Human rhinovirus 8 assessed as protection against vir... 23726345
rhinovirus A45 EC50 = 200.0 nM 6.7 Antiviral activity against Human rhinovirus 45 assessed as protection against vi... 23726345
rhinovirus A16 EC50 = 285.0 nM 6.54 Antiviral activity against Human rhinovirus 16 assessed as protection against vi... 23726345
rhinovirus A89 EC50 = 295.0 nM 6.53 Antiviral activity against Human rhinovirus 89 assessed as protection against vi... 23726345
NON-PROTEIN TARGET EC50 = 360.0 nM 6.44 Antiviral activity against Human rhinovirus 54 assessed as protection against vi... 23726345
rhinovirus B14 EC50 = 500.0 nM 6.3 Antiviral activity against Human rhinovirus 14 assessed as protection against vi... 23726345
Human rhinovirus 1A EC50 = 680.0 nM 6.17 Antiviral activity against Human rhinovirus 1A assessed as protection against vi... 23726345
rhinovirus A2 EC50 = 710.0 nM 6.15 Antiviral activity against Human rhinovirus 2 assessed as protection against vir... 23726345

Literature References

PubMed DOI Target Context # Activities
23726345 10.1016/j.bmcl.2013.04.077 Rattus norvegicus 5
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 Unchecked 1
23726345 10.1016/j.bmcl.2013.04.077 Phosphatidylinositol 4-kinase beta 1
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 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