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Compound Detail

CHEMBL314938

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COc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)c2c1OC1(CCCC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314938
Phase Preclinical
Structure Type MOL
InChI Key NMGSQEBMRHQDOG-DZGCQCFKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.36
ALogP
4
HBA
1
HBD
59.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O3
MW 352.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.36

Activity Summary

IC50 1 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.5 8.5 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 3.162 nM 8.5 Inhibitory activity against phosphodiesterase 4 carried out in the cytosol of hu... 12036361

Literature References

PubMed DOI Target Context # Activities
12036361 10.1021/jm0110338 Phosphodiesterase 4 1

Data from ChEMBL 36 via Core Engine