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Compound Detail

CHEMBL604235

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CS(=O)(=O)c1nc(N)c2nn(C3O[C@H](CO)[C@@H](O)[C@H]3O)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604235
Phase Preclinical
Structure Type MOL
InChI Key IKKDAOGSYCIMHV-LZGMGDPASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
-3.18
ALogP
12
HBA
4
HBD
186.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14N6O6S
MW 346.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.49

Activity Summary

IC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 22000.0 nM 4.66 Cytotoxicity against H.Ep cells 6620307

Literature References

PubMed DOI Target Context # Activities
6620307 10.1021/jm00364a023 HEp-2 2
6620307 10.1021/jm00364a023 P388 1

Data from ChEMBL 36 via Core Engine