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Compound Detail

CHEMBL2041469

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CNc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041469
Phase Preclinical
Structure Type MOL
InChI Key POFBNQWLRTYMNV-UHFFFAOYSA-N
Parent Compound CHEMBL2079014
Active Moiety CHEMBL2079014
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

375.9
MW (Da)
4.81
ALogP
3
HBA
3
HBD
53.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23Cl2N3OS
MW 412.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.91

Activity Summary

EC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
La Crosse virus
CHEMBL612787
 EC50 6.62 6.62 240.0 1
Vaccinia virus
CHEMBL613493
 EC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
La Crosse virus EC50 = 240.0 nM 6.62 Antiviral activity against La Crosse virus infected in african green monkey Vero... 22664128
Vaccinia virus EC50 = 330.0 nM 6.48 Antiviral activity against Vaccinia virus 22664128

Literature References

PubMed DOI Target Context # Activities
22664128 10.1016/j.bmcl.2012.05.035 No relevant target 3
22664128 10.1016/j.bmcl.2012.05.035 Vaccinia virus 1
22664128 10.1016/j.bmcl.2012.05.035 La Crosse virus 1

Data from ChEMBL 36 via Core Engine