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Compound Detail

CHEMBL171882

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COc1ccc(OS(=O)(=O)c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171882
Phase Preclinical
Structure Type MOL
InChI Key LIBOCTMTVKOTOA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.49
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18O7S
MW 354.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.32

Activity Summary

IC50 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 7.44 7.44 36.0 1
NCI-H460
CHEMBL396
 IC50 7.17 7.17 67.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 36.0 nM 7.44 Concentration required to inhibit proliferation of multidrug resistant Human col... 11294380
NCI-H460 IC50 = 67.0 nM 7.17 Concentration required to inhibit proliferation of Human lung carcinoma NCI-H460... 11294380

Literature References

PubMed DOI Target Context # Activities
11294380 10.1016/s0960-894x(01)00098-1 HCT-15 1
11294380 10.1016/s0960-894x(01)00098-1 NCI-H460 1

Data from ChEMBL 36 via Core Engine