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Compound Detail

CHEMBL3143430

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

Basic Information

ChEMBL ID CHEMBL3143430
Phase Preclinical
Structure Type MOL
InChI Key ZNJDAYPNRYKSKB-RRKCRQDMSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.2
MW (Da)
-1.63
ALogP
7
HBA
4
HBD
162.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14FN4O6P
MW 324.20
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.46

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L5178Y
CHEMBL614720
 IC50 8.7 8.7 2.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.9 hr -
T1/2 0.25 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L5178Y IC50 = 2.0 nM 8.7 Comparative inhibition of L5178Y cell growth in vitro (concentration required fo... 6779007

Literature References

PubMed DOI Target Context # Activities
6779007 10.1021/jm00185a016 L5178Y 2
6779007 10.1021/jm00185a016 ADMET 2
6779007 10.1021/jm00185a016 Thymidylate synthase 1

Data from ChEMBL 36 via Core Engine