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Compound Detail

CHEMBL170231

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COc1ccc(S(=O)(=O)Oc2cc(OC)c(OC)c(OC)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170231
Phase Preclinical
Structure Type MOL
InChI Key KRNNHDXFNCJHQO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
1.88
ALogP
8
HBA
0
HBD
93.2
PSA (Ų)
0.70
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 C15H17NO7S
MW 355.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 6.17 6.17 670.0 1
NCI-H460
CHEMBL396
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 670.0 nM 6.17 Concentration required to inhibit proliferation of multidrug resistant Human col... 11294380
NCI-H460 IC50 = 900.0 nM 6.05 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