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Compound Detail

CHEMBL222686

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O=C1C=CC(O)(c2cc3ccc(F)cc3n2S(=O)(=O)c2ccc(CCC(=O)O)cc2)C=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222686
Phase Preclinical
Structure Type MOL
InChI Key CWPFOEIOBIORTJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
2.92
ALogP
6
HBA
2
HBD
113.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18FNO6S
MW 455.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.52 7.52 30.0 1
A549
CHEMBL392
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 30.0 nM 7.52 Growth inhibition of human HCT116 cells after 72 hrs by MTT assay 17343370
A549 IC50 = 500.0 nM 6.3 Growth inhibition of human A549 cells after 72 hrs by MTT assay 17343370

Literature References

PubMed DOI Target Context # Activities
17343370 10.1021/jm061163m NON-PROTEIN TARGET 2
17343370 10.1021/jm061163m A549 1
17343370 10.1021/jm061163m HCT-116 1

Data from ChEMBL 36 via Core Engine