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Compound Detail

CHEMBL4583780

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

Basic Information

ChEMBL ID CHEMBL4583780
Phase Preclinical
Structure Type MOL
InChI Key YDWVXLPZQDDUEP-XZBKPIIZSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
-1.64
ALogP
7
HBA
4
HBD
131.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H13N3O4S
MW 259.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.72

Activity Summary

IC50 6 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 7.4 7.4 40.0 1
HL-60
CHEMBL383
 IC50 5.99 5.99 1020.0 1
HeLa
CHEMBL399
 IC50 5.99 5.99 1030.0 1
Raji
CHEMBL614628
 IC50 5.99 5.99 1030.0 1
K562
CHEMBL385
 IC50 5.71 5.71 1970.0 1
HT-29
CHEMBL384
 IC50 4.63 4.63 23450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 40.0 nM 7.4 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 31557614
HL-60 IC50 = 1020.0 nM 5.99 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 31557614
Raji IC50 = 1030.0 nM 5.99 Antiproliferative activity against human Raji cells assessed as reduction in cel... 31557614
HeLa IC50 = 1030.0 nM 5.99 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31557614
K562 IC50 = 1970.0 nM 5.71 Antiproliferative activity against human K562 cells assessed as reduction in cel... 31557614
HT-29 IC50 = 23450.0 nM 4.63 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 31557614

Literature References

PubMed DOI Target Context # Activities
31557614 10.1016/j.ejmech.2019.111712 K562 21
31557614 10.1016/j.ejmech.2019.111712 HL-60 1
31557614 10.1016/j.ejmech.2019.111712 Jurkat 1
31557614 10.1016/j.ejmech.2019.111712 Raji 1
31557614 10.1016/j.ejmech.2019.111712 HT-29 1
31557614 10.1016/j.ejmech.2019.111712 HeLa 1
31557614 10.1016/j.ejmech.2019.111712 MRC5 1

Data from ChEMBL 36 via Core Engine