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Compound Detail

CHEMBL48229

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

Basic Information

ChEMBL ID CHEMBL48229
Phase Preclinical
Structure Type MOL
InChI Key YVBYXJAHESZZER-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
1.26
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.33
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 C19H22N3O8P
MW 451.37
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.22

Activity Summary

EC50 8 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 5.87 5.52 1340.0 2
CCRF-CEM
CHEMBL382
 EC50 5.22 5.22 6000.0 4
CEM-TK(+)
CHEMBL614029
 EC50 5.16 5.16 7000.0 1
CEM-TK(-)
CHEMBL614044
 EC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 1340.0 nM 5.87 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 6000.0 nM 5.22 Activity against HIV-1 in CEM cells (in vitro) 8648614
CCRF-CEM EC50 = 6000.0 nM 5.22 Activity against HIV-2 in CEM cells (in vitro) 8648614
CCRF-CEM EC50 = 6000.0 nM 5.22 Compound was tested for anti-HIV-1 activity in CEM/0 cell line. 9873653
CCRF-CEM EC50 = 6000.0 nM 5.22 Compound was tested for anti-HIV-2 activity in CEM/0 cell line. 9873653
MT4 EC50 = 6710.0 nM 5.17 Activity against HIV-2 in MT-4 cells (in vitro) 8648614
CEM-TK(+) EC50 = 7000.0 nM 5.16 Activity against HIV-1 in CEM/TK cells (in vitro) 8648614
CEM-TK(-) EC50 = 7000.0 nM 5.16 Compound was tested for anti-HIV-2 activity in CEM/TK- cell line. 9873653

Literature References

PubMed DOI Target Context # Activities
8648614 10.1021/jm950605j MT4 3
8648614 10.1021/jm950605j CCRF-CEM 3
9873653 10.1016/s0960-894x(98)00530-7 CCRF-CEM 3
8648614 10.1021/jm950605j CEM-TK(+) 1
9873653 10.1016/s0960-894x(98)00530-7 CEM-TK(-) 1

Data from ChEMBL 36 via Core Engine