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Compound Detail

CHEMBL2397995

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COc1ccc(NS(=O)(=O)/C=C/c2c(OC)cc(OCCCC(=O)O)cc2OC)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397995
Phase Preclinical
Structure Type MOL
InChI Key PTYIWKHYEVIYSP-CSKARUKUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
3.28
ALogP
9
HBA
2
HBD
163.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O10S
MW 496.49
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.0 4.0 100000.0 1
DU-145
CHEMBL613508
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 100000.0 nM 4.0 Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assa... 23750455
DU-145 IC50 = 100000.0 nM 4.0 Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion ass... 23750455

Literature References

PubMed DOI Target Context # Activities
23750455 10.1021/jm400575x K562 2
23750455 10.1021/jm400575x DU-145 2

Data from ChEMBL 36 via Core Engine