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Compound Detail

CHEMBL223210

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CN(C)c1cccc2c(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223210
Phase Preclinical
Structure Type MOL
InChI Key MKJBEFVXLSXUDV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
3.98
ALogP
6
HBA
1
HBD
79.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O4S
MW 458.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.31

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 ACHN 1
17343370 10.1021/jm061163m A498 1
17343370 10.1021/jm061163m A549 1
17343370 10.1021/jm061163m HCT-116 1

Data from ChEMBL 36 via Core Engine