Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1762230

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(F)c(O)nc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762230
Phase Preclinical
Structure Type MOL
InChI Key UXYOZHSRSIIWTB-FJXKBIBVSA-N
5
Targets
19
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
-1.11
ALogP
7
HBA
3
HBD
104.8
PSA (Ų)
0.55
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 C10H11FN2O5
MW 258.20
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.63

Activity Summary

IC50 19 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 IC50 6.24 5.46 570.0 5
FM3A
CHEMBL614297
 IC50 5.72 5.72 1900.0 1
HeLa
CHEMBL399
 IC50 4.92 4.5025 12000.0 4
L1210
CHEMBL386
 IC50 4.75 4.53 18000.0 6
CCRF-CEM
CHEMBL382
 IC50 4.01 4.01 97000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase IC50 = 570.0 nM 6.24 Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition o... 21330014
FM3A IC50 = 1900.0 nM 5.72 Cytostatic activity against mouse FM3A cells after 2 days by coulter counting an... 21330014
Thymidylate synthase IC50 = 3600.0 nM 5.44 Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition o... 21330014
Thymidylate synthase IC50 = 5400.0 nM 5.27 Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition o... 21330014
Thymidylate synthase IC50 = 5500.0 nM 5.26 Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition o... 21330014
Thymidylate synthase IC50 = 8200.0 nM 5.09 Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition o... 21330014
HeLa IC50 = 12000.0 nM 4.92 Cytostatic activity against human HeLa cells in presence of 20 uM 2'-deoxyuridin... 21330014
L1210 IC50 = 18000.0 nM 4.75 Cytostatic activity against mouse L1210 cells in presence of 500 uM uridine 21330014
L1210 IC50 = 18000.0 nM 4.75 Inhibition of DNA synthesis in mouse L1210 cells assessed as [6-3H]2'-deoxyuridi... 21330014
L1210 IC50 = 18000.0 nM 4.75 Cytostatic activity against mouse L1210 cells in presence of 500 uM uracil 21330014
HeLa IC50 = 18000.0 nM 4.75 Cytostatic activity against human HeLa cells after 3 days by coulter counting an... 21330014
L1210 IC50 = 21000.0 nM 4.68 Cytostatic activity against mouse L1210 cells after 2 days by coulter counting a... 21330014
HeLa IC50 = 58000.0 nM 4.24 Cytostatic activity against human HeLa cells in presence of 500 uM uracil 21330014
L1210 IC50 = 66000.0 nM 4.18 Cytostatic activity against mouse L1210 cells in presence of 20 uM 2'-deoxyuridi... 21330014
HeLa IC50 = 79000.0 nM 4.1 Cytostatic activity against human HeLa cells in presence of 500 uM uridine 21330014
L1210 IC50 = 85000.0 nM 4.07 Inhibition of DNA synthesis in mouse L1210 cells assessed as [6-3H]2'-deoxyuridi... 21330014
CCRF-CEM IC50 = 97000.0 nM 4.01 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