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

CHEMBL2323379

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
O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323379
Phase Preclinical
Structure Type MOL
InChI Key DZFDNNYKMKLGKB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

362.3
MW (Da)
3.31
ALogP
6
HBA
1
HBD
115.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10N2O6
MW 362.30
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

Ki 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL2555
 Ki 4.77 4.77 17000.0 1
Thymidylate synthase
CHEMBL1952
 Ki 4.76 4.76 17300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 17000.0 nM 4.77 Inhibition of Escherichia coli thymidylate synthase A 23273520
Thymidylate synthase Ki = 17300.0 nM 4.76 Inhibition of human thymidylate synthase A 23273520

Literature References

PubMed DOI Target Context # Activities
23273520 10.1016/j.bmcl.2012.11.117 Thymidylate synthase 2

Data from ChEMBL 36 via Core Engine