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Compound Detail

CHEMBL161265

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Nc1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161265
Phase Preclinical
Structure Type MOL
InChI Key PEIIBFVUZRSFNO-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
0.97
ALogP
9
HBA
6
HBD
200.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N6O6
MW 440.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase IC50 = 55000.0 nM 4.26 Ability to inhibit thymidylate synthase derived from human leukemia K562 cells 3470522

Literature References

PubMed DOI Target Context # Activities
3470522 10.1021/jm00387a016 Thymidylate synthase 1

Data from ChEMBL 36 via Core Engine