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Compound Detail

CHEMBL3142483

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C=CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142483
Phase Preclinical
Structure Type MOL
InChI Key BKFAEQHQUUBKMR-WOUKDFQISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.3
MW (Da)
0.46
ALogP
11
HBA
3
HBD
154.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N5O6PS
MW 401.34
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.34

Activity Summary

IC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 4.54 4.51 29000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 29000.0 nM 4.54 Inhibition of cAMP phosphodiesterase preparation from rabbit lung at a substrate... 6245211
Phosphodiesterase 4 IC50 = 33000.0 nM 4.48 Inhibition of cAMP phosphodiesterase preparation from bovine heart at a substrat... 6245211

Literature References

PubMed DOI Target Context # Activities
6245211 10.1021/jm00177a007 Phosphodiesterase 4 3
6245211 10.1021/jm00177a007 Unchecked 1

Data from ChEMBL 36 via Core Engine