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Compound Detail

CHEMBL5178200

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O=c1oc2ccc([N+](=O)[O-])cc2cc1S(=O)(=O)Cc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178200
Phase Preclinical
Structure Type MOL
InChI Key MLDZVEFZYIMXFI-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

363.3
MW (Da)
2.81
ALogP
6
HBA
0
HBD
107.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10FNO6S
MW 363.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.57

Activity Summary

IC50 5 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.74 4.74 18100.0 1
HCT-116
CHEMBL394
 IC50 4.74 4.74 18100.0 1
HepG2
CHEMBL395
 IC50 4.74 4.74 18100.0 1
HeLa
CHEMBL399
 IC50 4.74 4.74 18100.0 1
NCI-H1299
CHEMBL612255
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 18100.0 nM 4.74 Cytotoxicity against human HeLa cells 35305462
HepG2 IC50 = 18100.0 nM 4.74 Cytotoxicity against human HepG2 cells 35305462
NCI-H1299 IC50 = 18100.0 nM 4.74 Cytotoxicity against human NCI-H1299 cells 35305462
HCT-116 IC50 = 18100.0 nM 4.74 Cytotoxicity against human HCT-116 cells 35305462
MCF7 IC50 = 18100.0 nM 4.74 Cytotoxicity against human MCF7 cells 35305462

Literature References

PubMed DOI Target Context # Activities
35305462 10.1016/j.ejmech.2022.114255 Unchecked 1
35305462 10.1016/j.ejmech.2022.114255 HeLa 1
35305462 10.1016/j.ejmech.2022.114255 HepG2 1
35305462 10.1016/j.ejmech.2022.114255 NCI-H1299 1
35305462 10.1016/j.ejmech.2022.114255 HCT-116 1
35305462 10.1016/j.ejmech.2022.114255 MCF7 1

Data from ChEMBL 36 via Core Engine