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Compound Detail

CHEMBL2013008

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COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCCC(=O)O)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2013008
Phase Preclinical
Structure Type MOL
InChI Key CZAJZMVSTMJNGM-CSKARUKUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
3.19
ALogP
8
HBA
2
HBD
120.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO8S
MW 465.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.3 5.3 5000.0 1
DU-145
CHEMBL613508
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 5000.0 nM 5.3 Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion ass... 21812421
K562 IC50 = 5000.0 nM 5.3 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 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