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Compound Detail

CHEMBL165933

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COc1c(C)c2c(c(O)c1CSCCC(=O)O)C(=O)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL165933
Phase Preclinical
Structure Type MOL
InChI Key BUZWMDXPOUNAOE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.09
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16O6S
MW 312.34
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.57

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 1
CHEMBL1822
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 1 IC50 = 10900.0 nM 4.96 In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase 1967654

Literature References

PubMed DOI Target Context # Activities
1967654 10.1021/jm00164a057 ADMET 3
1967654 10.1021/jm00164a057 Inosine-5'-monophosphate dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine