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Compound Detail

CHEMBL1791078

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COC(=O)[C@@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C1C=Nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1791078
Phase Preclinical
Structure Type MOL
InChI Key YVQVSOLFXPEAIO-XFHMGYTKSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

512.4
MW (Da)
0.07
ALogP
10
HBA
4
HBD
181.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FN4O9P
MW 512.39
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.43

Activity Summary

IC50 9 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.5 6.5 320.0 1
L1210
CHEMBL386
 IC50 6.4 6.4 400.0 1
Thymidylate synthase
CHEMBL3160
 IC50 6.17 5.5767 670.0 3
Thymidylate synthase
CHEMBL1952
 IC50 6.05 5.31 890.0 2
CEM-TK(+)
CHEMBL614029
 IC50 4.24 4.24 58100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 320.0 nM 6.5 In vitro cytotoxicity of compounds were determined on Inhibition of human leukem... 8917645
L1210 IC50 = 400.0 nM 6.4 In vitro cytotoxicity of compounds were determined on murine leukemia cell line ... 8917645
Thymidylate synthase IC50 = 670.0 nM 6.17 Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 T... 8917645
Thymidylate synthase IC50 = 890.0 nM 6.05 Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 T... 8917645
Thymidylate synthase IC50 = 2300.0 nM 5.64 Inhibition of cellular thymidylate synthase activity of murine leukemia cell lin... 8917645
Thymidylate synthase IC50 = 12000.0 nM 4.92 Inhibition of cellular thymidylate synthase activity of murine leukemia cell lin... 8917645
Thymidylate synthase IC50 = 27000.0 nM 4.57 Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 T... 8917645
CEM-TK(+) IC50 = 58100.0 nM 4.24 In vitro cytotoxicity of compounds were determined on mouse fibroblast (L929 TK-... 8917645

Literature References

PubMed DOI Target Context # Activities
8917645 10.1021/jm9603680 Thymidylate synthase 6
8917645 10.1021/jm9603680 Unchecked 3
8917645 10.1021/jm9603680 L1210 2
8917645 10.1021/jm9603680 CCRF-CEM 1
8917645 10.1021/jm9603680 CEM-TK(+) 1

Data from ChEMBL 36 via Core Engine