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Compound Detail

CHEMBL49515

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CCOP(=O)(NC(C)C(=O)OC)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49515
Phase Preclinical
Structure Type MOL
InChI Key HYTJYHVLZKVORZ-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
0.61
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N3O8P
MW 417.36
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.35

Activity Summary

EC50 5 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 4.54 4.37 28500.0 2
CCRF-CEM
CHEMBL382
 EC50 4.32 4.32 48000.0 1
CEM-TK(+)
CHEMBL614029
 EC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 28500.0 nM 4.54 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 48000.0 nM 4.32 Activity against HIV-1 in CEM cells (in vitro) 8648614
CEM-TK(+) EC50 = 48000.0 nM 4.32 Activity against HIV-1 in CEM/TK cells (in vitro) 8648614
MT4 EC50 = 62500.0 nM 4.2 Activity against HIV-2 in MT-4 cells (in vitro) 8648614

Literature References

PubMed DOI Target Context # Activities
8648614 10.1021/jm950605j MT4 3
8648614 10.1021/jm950605j CCRF-CEM 3
8648614 10.1021/jm950605j CEM-TK(+) 1

Data from ChEMBL 36 via Core Engine