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Compound Detail

CHEMBL340610

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Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSC(=O)c3ccccc3)OCCSC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340610
Phase Preclinical
Structure Type MOL
InChI Key ZUZIZWSNKACNGC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

675.7
MW (Da)
5.12
ALogP
13
HBA
1
HBD
191.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N5O9PS2
MW 675.68
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 0.23

Activity Summary

EC50 3 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 7.12 7.12 76.0 1
CEM-SS
CHEMBL614548
 EC50 6.9 6.9 125.0 1
CEM-TK(+)
CHEMBL614029
 EC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 76.0 nM 7.12 Antiviral activity in MT-4 cell line infected with HIV-1 and Concentration requi... 7562927
CEM-SS EC50 = 125.0 nM 6.9 Antiviral activity in CEM-SS cell line infected with HIV-1 and Concentration req... 7562927
CEM-TK(+) EC50 = 320.0 nM 6.5 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