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Compound Detail

CHEMBL171222

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COc1cc(S(=O)(=O)Oc2ccc(N(C)C)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171222
Phase Preclinical
Structure Type MOL
InChI Key ZDCGNQDWVPPAPQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.55
ALogP
7
HBA
0
HBD
74.3
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 C17H21NO6S
MW 367.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.62

Activity Summary

IC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 7.77 7.77 17.0 1
NCI-H460
CHEMBL396
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 17.0 nM 7.77 Concentration required to inhibit proliferation of multidrug resistant Human col... 11294380
NCI-H460 IC50 = 29.0 nM 7.54 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