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Compound Detail

CHEMBL49260

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Cc1cn(CCN2C(=O)CSC2CO)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49260
Phase Preclinical
Structure Type MOL
InChI Key XXSFCXSXESUXIX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
-1.26
ALogP
6
HBA
2
HBD
95.4
PSA (Ų)
0.72
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 C11H15N3O4S
MW 285.32
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Anas sp.
CHEMBL612370
 IC50 5.7 5.7 2000.0 1
MT4
CHEMBL388
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Anas sp. IC50 = 2000.0 nM 5.7 Compound was tested for its antiviral activity against hepatitis B virus(DHBV) i... -
MT4 IC50 = 15000.0 nM 4.82 Compound was tested to inhibit HIV-1 replication in MT-4 cell lines; value may r... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00316-2 MT4 2
- 10.1016/0960-894X(96)00316-2 Anas sp. 2

Data from ChEMBL 36 via Core Engine