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Compound Detail

CHEMBL2012994

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COc1cc(OC)c(/C=C/SCc2ccc(OC)c(N)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012994
Phase Preclinical
Structure Type MOL
InChI Key LWWZAJVFZHPISM-BQYQJAHWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
4.21
ALogP
6
HBA
1
HBD
62.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23NO4S
MW 361.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.01

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 7.3 7.3 50.0 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 = 50.0 nM 7.3 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