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Compound Detail

CHEMBL101969

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CN(C(=O)CCCOc1ccc2c(c1)C(=O)NCC(=O)N2)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101969
Phase Preclinical
Structure Type MOL
InChI Key JZLMMGYBWYMLOL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.32
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.75
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 C20H27N3O4
MW 373.45
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 3
CHEMBL2094125
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 3 IC50 = 3600.0 nM 5.44 In vitro inhibition of cyclic AMP phosphodiesterase from human platelets. 3027338

Literature References

PubMed DOI Target Context # Activities
3027338 10.1021/jm00385a011 Phosphodiesterase 3 1
3027338 10.1021/jm00385a011 Unchecked 1

Data from ChEMBL 36 via Core Engine