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Compound Detail

CHEMBL169800

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COc1cc(OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169800
Phase Preclinical
Structure Type MOL
InChI Key MMYVLXJSNXFMAD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.79
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.75
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 C16H18O6S
MW 338.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 6.6 6.6 250.0 1
NCI-H460
CHEMBL396
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 250.0 nM 6.6 Concentration required to inhibit proliferation of multidrug resistant Human col... 11294380
NCI-H460 IC50 = 540.0 nM 6.27 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
11294380 10.1016/s0960-894x(01)00098-1 Tubulin alpha chain 1

Data from ChEMBL 36 via Core Engine