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Compound Detail

CHEMBL49313

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COC(=O)C(C)NP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)Oc1c(F)c(F)c(F)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49313
Phase Preclinical
Structure Type MOL
InChI Key NUPLAIQZQRYPMQ-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

555.4
MW (Da)
2.35
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F5N3O8P
MW 555.35
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.17

Activity Summary

EC50 5 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 5.76 5.575 1720.0 2
CCRF-CEM
CHEMBL382
 EC50 5.6 5.515 2500.0 2
CEM-TK(+)
CHEMBL614029
 EC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 1720.0 nM 5.76 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
CCRF-CEM EC50 = 2500.0 nM 5.6 Activity against HIV-1 in CEM cells (in vitro) 8648614
CCRF-CEM EC50 = 3700.0 nM 5.43 Activity against HIV-2 in CEM cells (in vitro) 8648614
MT4 EC50 = 4070.0 nM 5.39 Activity against HIV-2 in MT-4 cells (in vitro) 8648614
CEM-TK(+) EC50 = 8500.0 nM 5.07 Activity against HIV-1 in CEM/TK 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