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Compound Detail

CHEMBL519667

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Nc1ncnc2c1ncn2C[C@@H](CF)OCP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519667
Phase Preclinical
Structure Type MOL
InChI Key BFZJTDBFUROXJA-ZCFIWIBFSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

305.2
MW (Da)
-0.10
ALogP
7
HBA
3
HBD
136.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H13FN5O4P
MW 305.21
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.27

Activity Summary

EC50 7 meas. best 5.92
IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.92 5.675 1190.0 2
Hepatitis B virus
CHEMBL613497
 EC50 5.92 5.92 1200.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.22 5.17 5950.0 3
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.1 5.1 8000.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 1200.0 nM 5.92 Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as... 28682067
Human immunodeficiency virus 1 IC50 = 1190.0 nM 5.92 Antiviral activity against CXCR4-tropic HIV-1 NL4-3 infected in human PHA-stimul... 28682067
Human immunodeficiency virus 1 IC50 = 3730.0 nM 5.43 Antiviral activity against CCR5 tropic HIV1 BaL infected in human PHA-stimulated... 28682067
Human immunodeficiency virus 1 EC50 = 5950.0 nM 5.22 Antiviral activity against CXCR4-tropic HIV-1 NL4-3 infected in human TZM-bl cel... 28682067
Human immunodeficiency virus 1 EC50 = 6470.0 nM 5.19 Antiviral activity against CCR5 tropic HIV1 BaL infected in human TZM-bl cells a... 28682067
Human immunodeficiency virus 2 EC50 = 8000.0 nM 5.1 Antiviral activity against HIV-2 infected in human MT4 cells measured on day 5 p... 28682067
Human immunodeficiency virus 1 EC50 = 8000.0 nM 5.1 Antiviral activity against HIV-1 infected in human MT4 cells measured on day 5 p... 28682067
Human alphaherpesvirus 3 EC50 = 98000.0 nM 4.01 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 28682067

Literature References

PubMed DOI Target Context # Activities
28682067 10.1021/acs.jmedchem.7b00416 Human immunodeficiency virus 1 5
28682067 10.1021/acs.jmedchem.7b00416 Unchecked 5
28682067 10.1021/acs.jmedchem.7b00416 Hepatitis B virus 3
28682067 10.1021/acs.jmedchem.7b00416 Human betaherpesvirus 5 2
28682067 10.1021/acs.jmedchem.7b00416 Human alphaherpesvirus 3 2
28682067 10.1021/acs.jmedchem.7b00416 HEL 2
28682067 10.1021/acs.jmedchem.7b00416 Human immunodeficiency virus 2 1
28682067 10.1021/acs.jmedchem.7b00416 TZM 1
28682067 10.1021/acs.jmedchem.7b00416 PBMC 1
28682067 10.1021/acs.jmedchem.7b00416 HepG2 2.2.15 1

Data from ChEMBL 36 via Core Engine