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Compound Detail

CHEMBL3142488

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CSc1ncnc2c1nc(SC)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142488
Phase Preclinical
Structure Type MOL
InChI Key CCLCXTQGZGXZSL-IOSLPCCCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
1.04
ALogP
11
HBA
2
HBD
128.8
PSA (Ų)
0.43
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 C12H15N4O6PS2
MW 406.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.18

Activity Summary

IC50 2 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 4.3 4.235 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 50000.0 nM 4.3 Inhibition of cAMP phosphodiesterase preparation from rabbit lung at a substrate... 6245211
Phosphodiesterase 4 IC50 = 67000.0 nM 4.17 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