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Compound Detail

CHEMBL85969

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CC(=O)SCCOP(=O)(OCCSC(C)=O)OCC1CCC(n2ccc(=O)[nH]c2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85969
Phase Preclinical
Structure Type MOL
InChI Key PIVYDOWNVLGEEG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
1.93
ALogP
12
HBA
1
HBD
143.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25N2O9PS2
MW 496.50
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.56

Activity Summary

EC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-TK(-)
CHEMBL614044
 EC50 5.4 5.4 4000.0 1
CEM-SS
CHEMBL614548
 EC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-TK(-) EC50 = 4000.0 nM 5.4 Tested for antiviral activity against HIV-1 infected human CEM-TK- cell line (de... -
CEM-SS EC50 = 5000.0 nM 5.3 Tested for antiviral activity against HIV-1 infected human CEM-SS cell line -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80709-5 CEM-SS 2
- 10.1016/S0960-894X(01)80709-5 CEM-TK(-) 2

Data from ChEMBL 36 via Core Engine