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Compound Detail

CHEMBL388924

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NC(=O)c1csc(C[C@@H]2O[C@H](CO)[C@H]3O[C@H]32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388924
Phase Preclinical
Structure Type MOL
InChI Key WVZUBFZZZNJTNT-JWIUVKOKSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
-0.69
ALogP
6
HBA
2
HBD
98.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12N2O4S
MW 256.28
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.11

Activity Summary

IC50 6 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 7.16 7.16 70.0 1
HT-29
CHEMBL384
 IC50 7.05 7.05 90.0 1
K562
CHEMBL385
 IC50 6.31 6.31 490.0 1
Jurkat
CHEMBL397
 IC50 5.66 5.66 2180.0 1
HL-60
CHEMBL383
 IC50 5.46 5.46 3500.0 1
MCF7
CHEMBL387
 IC50 5.04 5.04 9090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 70.0 nM 7.16 Cytotoxicity against human Raji cells after 48 hrs by MTT assay 17543526
HT-29 IC50 = 90.0 nM 7.05 Cytotoxicity against human HT29 cell line after 48 hrs by MTT assay 17543526
K562 IC50 = 490.0 nM 6.31 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17543526
Jurkat IC50 = 2180.0 nM 5.66 Cytotoxicity against human Jurkat T cells after 48 hrs by MTT assay 17543526
HL-60 IC50 = 3500.0 nM 5.46 Cytotoxicity against human HL60 cell line after 48 hrs by MTT assay 17543526
MCF7 IC50 = 9090.0 nM 5.04 Cytotoxicity against human MCF7 cell line after 48 hrs by MTT assay 17543526

Literature References

PubMed DOI Target Context # Activities
17543526 10.1016/j.bmcl.2007.05.050 K562 1
17543526 10.1016/j.bmcl.2007.05.050 HL-60 1
17543526 10.1016/j.bmcl.2007.05.050 Jurkat 1
17543526 10.1016/j.bmcl.2007.05.050 Raji 1
17543526 10.1016/j.bmcl.2007.05.050 HT-29 1
17543526 10.1016/j.bmcl.2007.05.050 MCF7 1
17543526 10.1016/j.bmcl.2007.05.050 MRC5 1

Data from ChEMBL 36 via Core Engine