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Compound Detail

CHEMBL2323400

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O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323400
Phase Preclinical
Structure Type MOL
InChI Key OGNXRVSYALJOTB-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.3
MW (Da)
4.82
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.38
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 C22H12F3NO4
MW 411.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.51

Activity Summary

Ki 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL2555
 Ki 4.97 4.97 10600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 10600.0 nM 4.97 Inhibition of Escherichia coli thymidylate synthase A 23273520

Literature References

PubMed DOI Target Context # Activities
23273520 10.1016/j.bmcl.2012.11.117 Thymidylate synthase 3

Data from ChEMBL 36 via Core Engine