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Compound Detail

CHEMBL126557

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Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSSCCO)OCCSSCCO)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126557
Phase Preclinical
Structure Type MOL
InChI Key LWKHSXKWAKHXFD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

619.7
MW (Da)
2.72
ALogP
15
HBA
3
HBD
198.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30N5O9PS4
MW 619.71
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 0.61

Activity Summary

EC50 3 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 7.64 7.64 23.0 1
MT4
CHEMBL388
 EC50 7.27 7.27 54.0 1
CEM-TK(+)
CHEMBL614029
 EC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 23.0 nM 7.64 Antiviral activity in CEM-SS cell line infected with HIV-1 and Concentration req... 7562927
MT4 EC50 = 54.0 nM 7.27 Antiviral activity in MT-4 cell line infected with HIV-1 and Concentration requi... 7562927
CEM-TK(+) EC50 = 550.0 nM 6.26 Antiviral activity in CEM/TK cell line infected with HIV-1 and Concentration req... 7562927

Literature References

PubMed DOI Target Context # Activities
7562927 10.1021/jm00020a007 Unchecked 3
7562927 10.1021/jm00020a007 CEM-SS 2
7562927 10.1021/jm00020a007 MT4 2
7562927 10.1021/jm00020a007 CEM-TK(+) 2

Data from ChEMBL 36 via Core Engine