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Compound Detail

CHEMBL2323378

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O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323378
Phase Preclinical
Structure Type MOL
InChI Key OSXSWCMCVSOMMY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
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 -0.89

Activity Summary

Ki 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 Ki 5.64 5.64 2300.0 1
Thymidylate synthase
CHEMBL2555
 Ki 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 2300.0 nM 5.64 Inhibition of human thymidylate synthase A 23273520
Thymidylate synthase Ki = 7300.0 nM 5.14 Inhibition of Escherichia coli thymidylate synthase A 23273520

Literature References

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

Data from ChEMBL 36 via Core Engine