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Compound Detail

CHEMBL1669312

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(-c2ccc(OC(F)(F)F)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669312
Phase Preclinical
Structure Type MOL
InChI Key ILNWNRNIGIBHOZ-RRFJBIMHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

455.4
MW (Da)
0.32
ALogP
10
HBA
3
HBD
144.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F3N5O6
MW 455.35
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.49

Activity Summary

IC50 3 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.46 4.46 35000.0 1
HeLa
CHEMBL399
 IC50 4.43 4.43 37000.0 1
L1210
CHEMBL386
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 35000.0 nM 4.46 Cytotoxicity against human CEM cells after 3 days by coulter counter analysis 21232828
HeLa IC50 = 37000.0 nM 4.43 Cytotoxicity against human HeLa cells after 4 days by coulter counter analysis 21232828
L1210 IC50 = 50000.0 nM 4.3 Cytotoxicity against mouse L1210 cells after 2 days by coulter counter analysis 21232828

Literature References

PubMed DOI Target Context # Activities
21232828 10.1016/j.ejmech.2010.12.017 HEL 2
21232828 10.1016/j.ejmech.2010.12.017 Human alphaherpesvirus 3 2
21232828 10.1016/j.ejmech.2010.12.017 Vesicular stomatitis virus 2
21232828 10.1016/j.ejmech.2010.12.017 Influenza A virus 2
21232828 10.1016/j.ejmech.2010.12.017 Human alphaherpesvirus 1 2
21232828 10.1016/j.ejmech.2010.12.017 Human betaherpesvirus 5 2
21232828 10.1016/j.ejmech.2010.12.017 Sindbis virus 1
21232828 10.1016/j.ejmech.2010.12.017 Vaccinia virus 1
21232828 10.1016/j.ejmech.2010.12.017 Human alphaherpesvirus 2 1
21232828 10.1016/j.ejmech.2010.12.017 Human immunodeficiency virus 2 1
21232828 10.1016/j.ejmech.2010.12.017 Human immunodeficiency virus 1 1
21232828 10.1016/j.ejmech.2010.12.017 Coxsackievirus B4 1
21232828 10.1016/j.ejmech.2010.12.017 Punta Toro virus 1
21232828 10.1016/j.ejmech.2010.12.017 CCRF-CEM 1
21232828 10.1016/j.ejmech.2010.12.017 Mammalian orthoreovirus 1 1
21232828 10.1016/j.ejmech.2010.12.017 Human respirovirus 3 1
21232828 10.1016/j.ejmech.2010.12.017 Influenza B virus 1
21232828 10.1016/j.ejmech.2010.12.017 L1210 1
21232828 10.1016/j.ejmech.2010.12.017 HeLa 1

Data from ChEMBL 36 via Core Engine