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Compound Detail

CHEMBL49371

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

Basic Information

ChEMBL ID CHEMBL49371
Phase Preclinical
Structure Type MOL
InChI Key IWEQJRITKLXCND-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.3
MW (Da)
0.22
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N3O8P
MW 403.33
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.38

Activity Summary

EC50 4 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 4.7 4.5 20000.0 2
MT4
CHEMBL388
 EC50 4.59 4.44 25400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 20000.0 nM 4.7 Activity against HIV-1 in CEM cells (in vitro) 8648614
MT4 EC50 = 25400.0 nM 4.59 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 50000.0 nM 4.3 Activity against HIV-2 in CEM cells (in vitro) 8648614
MT4 EC50 = 50900.0 nM 4.29 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