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Compound Detail

CHEMBL3142444

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Nc1ncnc2c1nc(SCCO)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142444
Phase Preclinical
Structure Type MOL
InChI Key KCUCLRVRIGKFJS-IOSLPCCCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.3
MW (Da)
-0.73
ALogP
12
HBA
4
HBD
175.1
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 C12H16N5O7PS
MW 405.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.32

Activity Summary

IC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 4.7 4.59 20000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 20000.0 nM 4.7 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