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Compound Detail

CHEMBL5418482

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O=C1C(NCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=CC(=O)c2ncccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418482
Phase Preclinical
Structure Type MOL
InChI Key ZVTRYRHHOREFAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
0.47
ALogP
10
HBA
1
HBD
155.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N4O7S
MW 442.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel7402/5-FU
CHEMBL4483230
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel7402/5-FU IC50 = 420.0 nM 6.38 Antiproliferative activity against human BEL-7402/5-FU cell 37379957

Literature References

PubMed DOI Target Context # Activities
37379957 10.1016/j.bmcl.2023.129389 Bel7402/5-FU 1

Data from ChEMBL 36 via Core Engine