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Compound Detail

CHEMBL300889

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

Basic Information

ChEMBL ID CHEMBL300889
Phase Preclinical
Structure Type MOL
InChI Key MWYOTFYZEYNJJL-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
2.29
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N3O8P
MW 493.45
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.25

Activity Summary

EC50 5 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 5.45 5.2 3580.0 2
CEM-TK(+)
CHEMBL614029
 EC50 5.4 5.4 4000.0 1
CCRF-CEM
CHEMBL382
 EC50 4.9 4.9 12500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 3580.0 nM 5.45 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
CEM-TK(+) EC50 = 4000.0 nM 5.4 Activity against HIV-1 in CEM/TK cells (in vitro) 8648614
MT4 EC50 = 11200.0 nM 4.95 Activity against HIV-2 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 12500.0 nM 4.9 Activity against HIV-1 in CEM cells (in vitro) 8648614
CCRF-CEM EC50 = 12500.0 nM 4.9 Activity against HIV-2 in CEM 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