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Compound Detail

CHEMBL4159624

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CO[C@H]1O[C@H](CSCCC#N)[C@@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159624
Phase Preclinical
Structure Type MOL
InChI Key XRCNEXYBECNMJZ-SPFKKGSWSA-N
0
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
-0.91
ALogP
7
HBA
3
HBD
102.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H17NO5S
MW 263.31
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 1.06

Activity Summary

Ki 2 meas.
IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
35239352 10.1021/acs.jmedchem.1c01577 Unchecked 2
29407943 10.1016/j.ejmech.2018.01.044 Glucose-6-phosphate 1-dehydrogenase 1
29407943 10.1016/j.ejmech.2018.01.044 Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase 1
29407943 10.1016/j.ejmech.2018.01.044 Plasmodium falciparum 1
29407943 10.1016/j.ejmech.2018.01.044 Unchecked 1
29407943 10.1016/j.ejmech.2018.01.044 HepG2 1
35239352 10.1021/acs.jmedchem.1c01577 Glucose-6-phosphate 1-dehydrogenase 1

Data from ChEMBL 36 via Core Engine