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Compound Detail

CHEMBL2158240

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

Basic Information

ChEMBL ID CHEMBL2158240
Phase Preclinical
Structure Type MOL
InChI Key FVRDYQYEVDDKCR-XZBKPIIZSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
-1.60
ALogP
7
HBA
4
HBD
125.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H12N2O5S
MW 260.27
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.86

Activity Summary

IC50 7 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.1 7.1 80.0 1
K562
CHEMBL385
 IC50 7.0 6.7333 100.0 3
HL-60
CHEMBL383
 IC50 6.89 6.89 130.0 1
Jurkat
CHEMBL397
 IC50 6.28 6.28 530.0 1
Raji
CHEMBL614628
 IC50 5.51 5.51 3110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 80.0 nM 7.1 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 23010263
K562 IC50 = 100.0 nM 7.0 Cytotoxicity against human K562 cells after 72 hrs by DET assay 23010263
HL-60 IC50 = 130.0 nM 6.89 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 23010263
K562 IC50 = 150.0 nM 6.82 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 23010263
K562 IC50 = 416.0 nM 6.38 Cytotoxicity against human K562 cells after 72 hrs by SRB assay 23010263
Jurkat IC50 = 530.0 nM 6.28 Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay 23010263
Raji IC50 = 3110.0 nM 5.51 Cytotoxicity against human Raji cells after 72 hrs by MTT assay 23010263

Literature References

PubMed DOI Target Context # Activities
31557614 10.1016/j.ejmech.2019.111712 K562 23
23010263 10.1016/j.bmcl.2012.08.093 K562 5
23010263 10.1016/j.bmcl.2012.08.093 HeLa 2
31557614 10.1016/j.ejmech.2019.111712 HL-60 2
23010263 10.1016/j.bmcl.2012.08.093 MDA-MB-231 1
23010263 10.1016/j.bmcl.2012.08.093 MCF7 1
23010263 10.1016/j.bmcl.2012.08.093 HT-29 1
23010263 10.1016/j.bmcl.2012.08.093 MRC5 1
23010263 10.1016/j.bmcl.2012.08.093 Raji 1
23010263 10.1016/j.bmcl.2012.08.093 Jurkat 1
23010263 10.1016/j.bmcl.2012.08.093 HL-60 1
31557614 10.1016/j.ejmech.2019.111712 Raji 1
31557614 10.1016/j.ejmech.2019.111712 HeLa 1

Data from ChEMBL 36 via Core Engine