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Compound Detail

CHEMBL1762225

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

Basic Information

ChEMBL ID CHEMBL1762225
Phase Preclinical
Structure Type MOL
InChI Key VZTRXSLJCSNNPV-VIFPVBQESA-N
5
Targets
19
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

224.2
MW (Da)
0.73
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.76
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 C10H9FN2O3
MW 224.19
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.53

Activity Summary

IC50 19 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 IC50 6.37 5.53 430.0 4
HeLa
CHEMBL399
 IC50 5.85 5.126 1400.0 5
FM3A
CHEMBL614297
 IC50 5.62 5.62 2400.0 1
L1210
CHEMBL386
 IC50 5.24 4.8486 5700.0 7
CCRF-CEM
CHEMBL382
 IC50 4.07 4.07 85000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase IC50 = 430.0 nM 6.37 Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition o... 21330014
HeLa IC50 = 1400.0 nM 5.85 Cytostatic activity against human HeLa cells in presence of 20 uM 2'-deoxyuridin... 21330014
Thymidylate synthase IC50 = 2200.0 nM 5.66 Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition o... 21330014
FM3A IC50 = 2400.0 nM 5.62 Cytostatic activity against mouse FM3A cells after 2 days by coulter counting an... 21330014
HeLa IC50 = 3500.0 nM 5.46 Cytostatic activity against human HeLa cells after 3 days by coulter counting an... 21330014
L1210 IC50 = 5700.0 nM 5.24 Cytostatic activity against mouse L1210 cells in presence of 500 uM uridine 21330014
L1210 IC50 = 5800.0 nM 5.24 Cytostatic activity against mouse L1210 cells in presence of 500 uM uracil 21330014
L1210 IC50 = 7900.0 nM 5.1 Inhibition of DNA synthesis in mouse L1210 cells assessed as [6-3H]2'-deoxyuridi... 21330014
HeLa IC50 = 8000.0 nM 5.1 Cytostatic activity against human HeLa cells in presence of 500 uM uridine 21330014
L1210 IC50 = 8000.0 nM 5.1 Cytostatic activity against mouse L1210 cells after 2 days by coulter counting a... 21330014
Thymidylate synthase IC50 = 8700.0 nM 5.06 Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition o... 21330014
Thymidylate synthase IC50 = 9300.0 nM 5.03 Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition o... 21330014
L1210 IC50 = 18000.0 nM 4.75 Cytostatic activity against mouse L1210 cells in presence of 20 uM 2'-deoxyuridi... 21330014
HeLa IC50 = 18000.0 nM 4.75 Cytostatic activity against human HeLa cells in presence of 500 uM uracil 21330014
HeLa IC50 = 34000.0 nM 4.47 Cytostatic activity against human HeLa cells in presence of 20 uM thymidine 21330014
L1210 IC50 = 37000.0 nM 4.43 Inhibition of DNA synthesis in mouse L1210 cells assessed as [6-3H]2'-deoxyuridi... 21330014
L1210 IC50 = 84000.0 nM 4.08 Inhibition of RNA synthesis in mouse L1210 cells assessed as [5-3H]uridine incor... 21330014
CCRF-CEM IC50 = 85000.0 nM 4.07 Cytostatic activity against human CEM cells after 3 days by coulter counting ana... 21330014

Literature References

PubMed DOI Target Context # Activities
21330014 10.1016/j.ejmech.2011.01.005 L1210 11
21330014 10.1016/j.ejmech.2011.01.005 Thymidylate synthase 6
21330014 10.1016/j.ejmech.2011.01.005 HeLa 5
21330014 10.1016/j.ejmech.2011.01.005 No relevant target 2
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 FM3A 1
21330014 10.1016/j.ejmech.2011.01.005 CCRF-CEM 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