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Compound Detail

CHEMBL179080

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Cc1ccc(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179080
Phase Preclinical
Structure Type MOL
InChI Key NLFCLJPNQJYXHL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.07
ALogP
5
HBA
1
HBD
76.4
PSA (Ų)
0.76
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 C21H17NO4S
MW 379.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.25

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 3
15658878 10.1021/jm040859h Panel NCI-60 (60 carcinoma cell lines) 2
17343370 10.1021/jm061163m HCT-116 2
15658878 10.1021/jm040859h HCT-116 1
15658878 10.1021/jm040859h LOX IMVI 1
17343370 10.1021/jm061163m ACHN 1
17343370 10.1021/jm061163m A549 1

Data from ChEMBL 36 via Core Engine