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Compound Detail

CHEMBL1762222

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O=C1C=CCO[C@@H]1n1cc(C(F)(F)F)c(O)nc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762222
Phase Preclinical
Structure Type MOL
InChI Key PGRRDPQAQDTUTC-QMMMGPOBSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

276.2
MW (Da)
0.62
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H7F3N2O4
MW 276.17
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.03

Activity Summary

IC50 4 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.64 4.64 23000.0 1
HeLa
CHEMBL399
 IC50 4.47 4.47 34000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.41 4.41 39000.0 1
FM3A
CHEMBL614297
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 23000.0 nM 4.64 Cytostatic activity against mouse L1210 cells after 2 days by coulter counting a... 21330014
HeLa IC50 = 34000.0 nM 4.47 Cytostatic activity against human HeLa cells after 3 days by coulter counting an... 21330014
CCRF-CEM IC50 = 39000.0 nM 4.41 Cytostatic activity against human CEM cells after 3 days by coulter counting ana... 21330014
FM3A IC50 = 46000.0 nM 4.34 Cytostatic activity against mouse FM3A cells after 2 days by coulter counting an... 21330014

Literature References

PubMed DOI Target Context # Activities
21330014 10.1016/j.ejmech.2011.01.005 Vesicular stomatitis virus 2
21330014 10.1016/j.ejmech.2011.01.005 Coxsackievirus B4 2
21330014 10.1016/j.ejmech.2011.01.005 L1210 1
21330014 10.1016/j.ejmech.2011.01.005 FM3A 1
21330014 10.1016/j.ejmech.2011.01.005 CCRF-CEM 1
21330014 10.1016/j.ejmech.2011.01.005 HeLa 1
21330014 10.1016/j.ejmech.2011.01.005 Human alphaherpesvirus 1 1
21330014 10.1016/j.ejmech.2011.01.005 Human alphaherpesvirus 2 1
21330014 10.1016/j.ejmech.2011.01.005 Vaccinia virus 1
21330014 10.1016/j.ejmech.2011.01.005 Human respirovirus 3 1
21330014 10.1016/j.ejmech.2011.01.005 Mammalian orthoreovirus 1 1
21330014 10.1016/j.ejmech.2011.01.005 Punta Toro virus 1
21330014 10.1016/j.ejmech.2011.01.005 Respiratory syncytial virus 1
21330014 10.1016/j.ejmech.2011.01.005 Sindbis virus 1

Data from ChEMBL 36 via Core Engine