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Compound Detail

CHEMBL48416

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COC(=O)C(CC(C)C)NP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48416
Phase Preclinical
Structure Type MOL
InChI Key RJNJLNSMOSAGFS-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
2.68
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N3O8P
MW 507.48
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.29

Activity Summary

EC50 5 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 6.7 6.515 200.0 2
CEM-TK(+)
CHEMBL614029
 EC50 6.4 6.4 400.0 1
CCRF-CEM
CHEMBL382
 EC50 5.96 5.805 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 200.0 nM 6.7 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
CEM-TK(+) EC50 = 400.0 nM 6.4 Activity against HIV-1 in CEM/TK cells (in vitro) 8648614
MT4 EC50 = 470.0 nM 6.33 Activity against HIV-2 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 1100.0 nM 5.96 Activity against HIV-1 in CEM cells (in vitro) 8648614
CCRF-CEM EC50 = 2230.0 nM 5.65 Compound was tested for activity against HIV-2 in CEM cells 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