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Compound Detail

CHEMBL2013002

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COC(=O)C(Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2013002
Phase Preclinical
Structure Type MOL
InChI Key PGAMVBKMYFXFLV-BUHFOSPRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

541.6
MW (Da)
4.63
ALogP
9
HBA
1
HBD
109.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO8S
MW 541.62
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.52 7.52 30.0 1
DU-145
CHEMBL613508
 IC50 7.12 7.12 75.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 30.0 nM 7.52 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 21812421
DU-145 IC50 = 75.0 nM 7.12 Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion ass... 21812421

Literature References

PubMed DOI Target Context # Activities
21812421 10.1021/jm200570p DU-145 1
21812421 10.1021/jm200570p K562 1

Data from ChEMBL 36 via Core Engine