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Compound Detail

CHEMBL2262359

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COc1ccccc1N1CCN(CC(O)CN2C(=O)C3=C(SCCS3)C2=O)CC1

Basic Information

ChEMBL ID CHEMBL2262359
Phase Preclinical
Structure Type MOL
InChI Key FOYMNECBDDYWHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
1.24
ALogP
8
HBA
1
HBD
73.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O4S2
MW 435.57
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

EC50 1 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yellow fever virus
CHEMBL613731
EC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yellow fever virus EC50 = 75000.0 nM 4.12 Antiviral activity against Yellow fever virus infected BHK21 cells assessed as i... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9513-0 ADMET 2
- 10.1007/s00044-010-9513-0 Yellow fever virus 1
- 10.1007/s00044-010-9513-0 Bovine viral diarrhea virus 1 1
- 10.1007/s00044-010-9513-0 BHK-21 1
- 10.1007/s00044-010-9513-0 Mammalian orthoreovirus 1 1
- 10.1007/s00044-010-9513-0 Coxsackievirus B2 1
- 10.1007/s00044-010-9513-0 Human alphaherpesvirus 1 1
- 10.1007/s00044-010-9513-0 Vesicular stomatitis virus 1
- 10.1007/s00044-010-9513-0 Vaccinia virus 1
- 10.1007/s00044-010-9513-0 Poliovirus 1 1
- 10.1007/s00044-010-9513-0 Staphylococcus aureus 1
- 10.1007/s00044-010-9513-0 Pseudomonas aeruginosa 1
- 10.1007/s00044-010-9513-0 Candida albicans 1
- 10.1007/s00044-010-9513-0 Aspergillus niger 1
- 10.1007/s00044-010-9513-0 Unchecked 1
- 10.1007/s00044-010-9513-0 MT4 1
- 10.1007/s00044-010-9513-0 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine