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Compound Detail

CHEMBL1904177

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Cc1ccc(S(=O)(=O)n2cc(CO)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1904177
Phase Preclinical
Structure Type MOL
InChI Key AOYYOOZRBUTQBJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.68
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.81
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 C16H15NO3S
MW 301.37
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.90

Activity Summary

EC50 3 meas. best 3.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-251
CHEMBL615022
 EC50 3.85 3.85 140000.0 1
Unchecked
CHEMBL612545
 EC50 3.36 3.275 440000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-251 EC50 = 140000.0 nM 3.85 Cytotoxicity against human U251 cells assessed as decrease in cell proliferation... 28256372
Unchecked EC50 = 440000.0 nM 3.36 Cytotoxicity against human IN1528 cells assessed as decrease in cell proliferati... 28256372
Unchecked EC50 = 650000.0 nM 3.19 Cytotoxicity against human IN1760 cells assessed as decrease in cell proliferati... 28256372

Literature References

PubMed DOI Target Context # Activities
28256372 10.1016/j.bmcl.2017.02.033 Unchecked 4
28256372 10.1016/j.bmcl.2017.02.033 U-251 1

Data from ChEMBL 36 via Core Engine