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Compound Detail

CHEMBL93006

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Nc1nc(O)c2ncn(C[C@H](CF)OCP(=O)(O)O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93006
Phase Preclinical
Structure Type MOL
InChI Key KZUGHQWNFSZLLP-YFKPBYRVSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

321.2
MW (Da)
-0.40
ALogP
8
HBA
4
HBD
156.6
PSA (Ų)
0.52
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 C9H13FN5O5P
MW 321.20
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.44

Activity Summary

EC50 8 meas. best 6.31
IC50 5 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 6.31 6.31 490.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.85 5.4 1420.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.34 5.25 4570.0 3
Human betaherpesvirus 5
CHEMBL371
 EC50 4.21 4.21 62300.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.21 4.21 62300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 490.0 nM 6.31 Antiviral activity against HBV ayw1 infected in human HepG2(2.2.15) cells assess... 28682067
Human immunodeficiency virus 1 IC50 = 1420.0 nM 5.85 Antiviral activity against CXCR4-tropic HIV-1 NL4-3 infected in human PHA-stimul... 28682067
Human immunodeficiency virus 1 EC50 = 4570.0 nM 5.34 Antiviral activity against CXCR4-tropic HIV-1 NL4-3 infected in human TZM-bl cel... 28682067
Human immunodeficiency virus 1 EC50 = 5900.0 nM 5.23 Antiviral activity against HIV1 infected in human MT4 cells assessed as inhibiti... 21429755
Human immunodeficiency virus 1 IC50 = 6410.0 nM 5.19 Antiviral activity against CCR5 tropic HIV1 BaL infected in human PHA-stimulated... 28682067
Human immunodeficiency virus 1 EC50 = 6650.0 nM 5.18 Antiviral activity against CCR5 tropic HIV1 BaL infected in human TZM-bl cells a... 28682067
Human immunodeficiency virus 1 IC50 = 7000.0 nM 5.16 Tested in vitro against human immunodeficiency virus (HIV) infected CEM cells us... 8410987
Human betaherpesvirus 5 EC50 = 62300.0 nM 4.21 Antiviral activity against HCMV Davis strain infected in HEL cells assessed as i... 28682067
Human alphaherpesvirus 3 EC50 = 62300.0 nM 4.21 Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... 28682067
Human alphaherpesvirus 3 EC50 = 62300.0 nM 4.21 Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... 28682067

Literature References

PubMed DOI Target Context # Activities
28682067 10.1021/acs.jmedchem.7b00416 Unchecked 5
28682067 10.1021/acs.jmedchem.7b00416 Human immunodeficiency virus 1 4
28682067 10.1021/acs.jmedchem.7b00416 Hepatitis B virus 2
28682067 10.1021/acs.jmedchem.7b00416 HEL 2
28682067 10.1021/acs.jmedchem.7b00416 Human alphaherpesvirus 3 2
28682067 10.1021/acs.jmedchem.7b00416 Human betaherpesvirus 5 2
23850568 10.1016/j.ejmech.2013.06.032 Unchecked 2
8410987 10.1021/jm00071a003 Human alphaherpesvirus 2 2
8410987 10.1021/jm00071a003 Human betaherpesvirus 5 2
8410987 10.1021/jm00071a003 CCRF-CEM 2
21429755 10.1016/j.bmc.2011.02.050 MT4 1
23850568 10.1016/j.ejmech.2013.06.032 Hypoxanthine-guanine phosphoribosyltransferase 1
8410987 10.1021/jm00071a003 Human immunodeficiency virus 1 1
21429755 10.1016/j.bmc.2011.02.050 Human immunodeficiency virus 1 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
8410987 10.1021/jm00071a003 Unchecked 1

Data from ChEMBL 36 via Core Engine