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Compound Detail

CHEMBL379098

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COc1c(C)c2c(c(O)c1C/C=C(\C)CN(C=O)CCP(=O)(O)O)C(=O)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379098
Phase Preclinical
Structure Type MOL
InChI Key OCFISPPMRUERDI-NYYWCZLTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
1.50
ALogP
6
HBA
3
HBD
133.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24NO8P
MW 413.36
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.25

Activity Summary

IC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 6.13 6.13 749.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 749.0 nM 6.13 Inhibition of human IMPDH2 16621550

Literature References

PubMed DOI Target Context # Activities
16621550 10.1016/j.bmcl.2006.03.097 Inosine-5'-monophosphate dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine