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Compound Detail

CHEMBL5173613

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CCCn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173613
Phase Preclinical
Structure Type MOL
InChI Key BGKHXVPRHGHGII-UHFFFAOYSA-N
10
Targets
21
Activities
2
Assay Types
5
PK Parameters
17
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
3.67
ALogP
6
HBA
0
HBD
52.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N4OS
MW 344.48
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.84

Activity Summary

EC50 20 meas. best 5.82
IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus B86
CHEMBL612480
 EC50 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 EC50 5.82 5.7717 1500.0 6
Rhinovirus B
CHEMBL612466
 EC50 5.8 5.785 1600.0 2
Poliovirus 3
CHEMBL613557
 EC50 5.78 5.78 1670.0 1
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1
rhinovirus B14
CHEMBL613759
 EC50 5.75 5.43 1800.0 3
rhinovirus A2
CHEMBL612678
 EC50 5.72 5.72 1900.0 1
rhinovirus A1B
CHEMBL613713
 EC50 5.72 5.72 1900.0 1
rhinovirus A16
CHEMBL613769
 EC50 5.72 5.72 1900.0 1
rhinovirus A21
CHEMBL612371
 EC50 5.7 5.4233 2000.0 3
Coxsackievirus B1
CHEMBL612677
 EC50 4.7 4.7 19770.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 180.0 ng.hr.mL-1 Rattus norvegicus
AUC 200.0 ng.hr.mL-1 Rattus norvegicus
Cmax 58.06 nM Rattus norvegicus
T1/2 8.89 hr Rattus norvegicus
Tmax 3.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus B86 EC50 = 1500.0 nM 5.82 Antiviral activity against Human rhinovirus 86 infected in human H1-HeLa cells a... 35292344
Unchecked EC50 = 1500.0 nM 5.82 Antiviral activity against Rhinovirus A33 infected in human H1-HeLa cells assess... 35292344
Unchecked EC50 = 1600.0 nM 5.8 Antiviral activity against Human rhinovirus A71 infected in human H1-HeLa cells ... 35292344
Rhinovirus B EC50 = 1600.0 nM 5.8 Antiviral activity against Rhinovirus B27 infected in human H1-HeLa cells assess... 35292344
Unchecked EC50 = 1600.0 nM 5.8 Antiviral activity against Human rhinovirus 42 infected in human H1-HeLa cells a... 35292344
Poliovirus 3 EC50 = 1670.0 nM 5.78 Antiviral activity against Human poliovirus 3 infected in human H1-HeLa cells as... 35292344
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of Enterovirus A71 replicon RNA transfected in human H1-HeLa cells as... 35292344
Rhinovirus B EC50 = 1700.0 nM 5.77 Antiviral activity against Rhinovirus B91 infected in human H1-HeLa cells assess... 35292344
Unchecked EC50 = 1700.0 nM 5.77 Antiviral activity against Human rhinovirus A71 infected in human H1-HeLa cells ... 35292344
rhinovirus B14 EC50 = 1800.0 nM 5.75 Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ... 35292344
Unchecked EC50 = 1900.0 nM 5.72 Antiviral activity against Human rhinovirus A71 infected in human H1-HeLa cells ... 35292344
rhinovirus A1B EC50 = 1900.0 nM 5.72 Antiviral activity against Rhinovirus A1B infected in human H1-HeLa cells assess... 35292344
rhinovirus A2 EC50 = 1900.0 nM 5.72 Antiviral activity against Human rhinovirus 2 infected in human H1-HeLa cells as... 35292344
rhinovirus A16 EC50 = 1900.0 nM 5.72 Antiviral activity against Human rhinovirus 16 infected in human H1-HeLa cells a... 35292344
Unchecked EC50 = 1900.0 nM 5.72 Antiviral activity against Rhinovirus A98 infected in human H1-HeLa cells assess... 35292344
rhinovirus A21 EC50 = 2000.0 nM 5.7 Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... 35292344
rhinovirus A21 EC50 = 3500.0 nM 5.46 Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... 35292344
rhinovirus B14 EC50 = 3700.0 nM 5.43 Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ... 35292344
rhinovirus B14 EC50 = 7800.0 nM 5.11 Antiviral activity against Human rhinovirus B14 infected in human H1-HeLa cells ... 35292344
rhinovirus A21 EC50 = 7700.0 nM 5.11 Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... 35292344

Literature References

PubMed DOI Target Context # Activities
35292344 10.1016/j.bmcl.2022.128673 ADMET 16
35292344 10.1016/j.bmcl.2022.128673 Unchecked 7
35292344 10.1016/j.bmcl.2022.128673 rhinovirus B14 6
35292344 10.1016/j.bmcl.2022.128673 H1-HeLa 4
35292344 10.1016/j.bmcl.2022.128673 rhinovirus A21 3
35292344 10.1016/j.bmcl.2022.128673 Rhinovirus B 2
35292344 10.1016/j.bmcl.2022.128673 rhinovirus A2 1
35292344 10.1016/j.bmcl.2022.128673 rhinovirus A16 1
35292344 10.1016/j.bmcl.2022.128673 rhinovirus A1B 1
35292344 10.1016/j.bmcl.2022.128673 rhinovirus B86 1
35292344 10.1016/j.bmcl.2022.128673 Coxsackievirus B1 1
35292344 10.1016/j.bmcl.2022.128673 Poliovirus 3 1
35292344 10.1016/j.bmcl.2022.128673 Cytochrome P450 1A2 1
35292344 10.1016/j.bmcl.2022.128673 Cytochrome P450 2C19 1
35292344 10.1016/j.bmcl.2022.128673 Cytochrome P450 3A4 1
35292344 10.1016/j.bmcl.2022.128673 Cytochrome P450 2D6 1
35292344 10.1016/j.bmcl.2022.128673 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine