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Compound Detail

CHEMBL313908

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O=c1ccn(C2CCC(COP(=O)(OCCSSCCO)OCCSSCCO)O2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313908
Phase Preclinical
Structure Type MOL
InChI Key JAXLRCWTQYQNPK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

564.7
MW (Da)
2.12
ALogP
14
HBA
3
HBD
149.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H29N2O9PS4
MW 564.67
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.66

Activity Summary

EC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-TK(-)
CHEMBL614044
 EC50 5.1 5.1 8000.0 1
CEM-SS
CHEMBL614548
 EC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-TK(-) EC50 = 8000.0 nM 5.1 Tested for antiviral activity against HIV-1 infected human CEM-TK- cell line (de... -
CEM-SS EC50 = 60000.0 nM 4.22 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