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

CHEMBL2323398

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)c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323398
Phase Preclinical
Structure Type MOL
InChI Key CUANRKHVLTXASO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.3
MW (Da)
3.13
ALogP
6
HBA
1
HBD
90.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11NO6
MW 361.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.37

Activity Summary

Ki 2 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL2555
 Ki 5.13 5.13 7400.0 1
Thymidylate synthase
CHEMBL1952
 Ki 4.24 4.24 57200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 7400.0 nM 5.13 Inhibition of Escherichia coli thymidylate synthase A 23273520
Thymidylate synthase Ki = 57200.0 nM 4.24 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